Header

UZH-Logo

Maintenance Infos

Browse by Subjects

Up a level
Export as [feed] Atom [feed] RSS 1.0 [feed] RSS 2.0
Group by: Date | Item Type | Creators | Editors | Refereed | Status
Number of items at this level: 1322.

Abrikosov, I A

Steneteg, P; Abrikosov, I A; Weber, V; Niklasson, A M N (2010). Wave function extended Lagrangian Born-Oppenheimer molecular dynamics. Physical Review B, 82(7):075110.

Adriaanse, C

Adriaanse, C; Sulpizi, M; VandeVondele, J; Sprik, M (2009). The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion. Journal of the American Chemical Society, 131(17):6046-6047.

Ahmed, S

Savolainen, J; Ahmed, S; Hamm, P (2013). Two-dimensional Raman-terahertz spectroscopy of water. Proceedings of the National Academy of Sciences of the United States of America, 110(51):20402-20407.

Alberto, R

Probst, B; Guttentag, M; Rodenberg, A; Hamm, P; Alberto, R (2011). Photocatalytic H2 production from water with rhenium and cobalt complexes. Inorganic Chemistry, 50(8):3404-3412.

Probst, B; Rodenberg, A; Guttentag, M; Hamm, P; Alberto, R (2010). A highly stable rhenium-cobalt system for photocatalytic H(2) production: unraveling the performance-limiting steps. Inorganic Chemistry, 49(14):6453-6460.

Probst, B; Kolano, C; Hamm, P; Alberto, R (2009). An efficient homogeneous intermolecular rhenium based photocatalytic system for the production of H2. Inorganic Chemistry, 48(5):1836-1843.

Alberto, Roger

Guttentag, Miguel; Rodenberg, Alexander; Bachmann, Cyril; Senn, Anna; Hamm, Peter; Alberto, Roger (2013). A highly stable polypyridyl-based cobalt catalyst for homo- and heterogeneous photocatalytic water reduction. Dalton Transactions, 42(2):334-337.

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Allegretti, Francesco

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Andersen, J N

Hofmann, J P; Zweidinger, S; Knapp, M; Seitsonen, A P; Schulte, K; Andersen, J N; Lundgren, E; Over, H (2010). Hydrogen-Promoted Chlorination of RuO2(110). Journal of Physical Chemistry C, 114(24):10901-10909.

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Anderson, K E

Anderson, K E; Siepmann , J I; McMurry, P H; VandeVondele, J (2008). Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters. Journal of the American Chemical Society, 130(43):14144-14147.

Andresen, E R

Andresen, E R; Gremaud, R; Borgschulte, A; Ramirez-Cuesta, A J; Züttel, A; Hamm, P (2009). Vibrational dynamics of LiBH4 by infrared pump−probe and 2D spectroscopy. Journal of Physical Chemistry. A, 113 (46):12838-12846.

Andresen, E R; Hamm, P (2009). Site-Specific Difference 2D-IR Spectroscopy of Bacteriorhodopsin. Journal of Physical Chemistry. B, 113(18):6520-6527.

Arras, Emmanuel

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Arras, Emmanuel; Seitsonen, Ari Paavo; Klappenberger, Florian; Barth, Johannes V (2012). Nature of the attractive interaction between proton acceptors and organic ring systems. Physical Chemistry Chemical Physics (PCCP), 14(46):15995-16001.

Artus, G R J

Artus, G R J; Zimmermann, J; Reifler, F A; Brewer, S A; Seeger, S (2012). A superoleophobic textile repellent towards impacting drops of alkanes. Applied Surface Science, 258(8):3835-3840.

Stojanovic, A; Artus, G R J; Seeger, S (2010). Micropatterning of superhydrophobic silicone nanofilaments by a near-ultraviolet Nd:YAG laser. Nano Research, 3(12):889-894.

Zimmermann, J; Rabe, M; Artus, G R J; Seeger, S (2008). Patterned superfunctional surfaces based on a silicone nanofilament coating. Soft Matter, 4(3):450-452.

Zimmermann, J; Artus, G R J; Seeger, S (2008). Superhydrophobic silicone nanofilament coatings. Journal of Adhesion Science and Technology, 22(3-4):251-263.

Artus, Georg R J

Artus, Georg R J; Seeger, Stefan (2012). Scale-up of a reaction chamber for superhydrophobic coatings based on silicone nanofilaments. Industrial & Engineering Chemistry Research, 51(6):2631-2636.

Assmann, J

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Ast, C R

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

Asthagiri, D

Weber, V; Asthagiri, D (2010). Communication: Thermodynamics of water modeled using ab initio simulations. Journal of Chemical Physics, 133(14):141101.

Weber, V; Merchant, S; Dixit, P D; Asthagiri, D (2010). Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals. Journal of Chemical Physics, 132(20):204509.

Aufray, Bernard

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). Corrigendum to: A review on silicene - New candidate for electronics. Surface Science Reports, 67(5):141.

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). A review on silicene - New candidate for electronics. Surface Science Reports, 67(1):1-18.

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Auwaerter, Willi

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Vijayaraghavan, Saranyan; Ecija, David; Auwaerter, Willi; Joshi, Sushobhan; Seufert, Knud; Seitsonen, Ari P; Tashiro, Kentaro; Barth, Johannes V (2012). Selective Supramolecular Fullerene-Porphyrin Interactions and Switching in Surface-Confined C-60-Ce(TPP)(2) Dyads. Nano letters, 12(8):4077-4083.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Auwarter, W

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Muntwiler, M; Auwarter, W; Seitsonen, A P; Osterwalder, J; Greber, T (2005). Rocking-motion-induced charging of C60 on h-BN/Ni(111). Physical Review. B, Condensed Matter and Materials Physics, 71(12):121402.

Ayala, R

VandeVondele, J; Ayala, R; Sulpizi, M; Sprik, M (2007). Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics. Journal of Electroanalytical Chemistry, 607(1-2):113-120.

Baarman, K

Baarman, K; VandeVondele, J (2011). A comparison of accelerators for direct energy minimization in electronic structure calculations. Journal of Chemical Physics, 134(24):244104.

Bachmann, Cyril

Guttentag, Miguel; Rodenberg, Alexander; Bachmann, Cyril; Senn, Anna; Hamm, Peter; Alberto, Roger (2013). A highly stable polypyridyl-based cobalt catalyst for homo- and heterogeneous photocatalytic water reduction. Dalton Transactions, 42(2):334-337.

Backus, E H

Paoli, B; Seeber, M; Backus, E H; Ihalainen, J A; Hamm, P; Caflisch, A (2009). Bulky Side Chains and Non-native Salt Bridges Slow down the Folding of a Cross-Linked Helical Peptide: A Combined Molecular Dynamics and Time-Resolved Infrared Spectroscopy Study. Journal of Physical Chemistry. B, 113(13):4435-4442.

Backus, E H G

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Backus, E H G; Bloem, R; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport. Journal of Physical Chemistry. B, 113(40):13405-13409.

Backus, E H G; Nguyen, P H; Botan, V; Moretto, A; Crisma, M; Toniolo, C; Zerbe, O; Stock, G; Hamm, P (2008). Structural flexibility of a helical peptide regulates vibrational energy transport properties. Journal of Physical Chemistry. B, 112(48):15487-15492.

Backus, E H G; Garrett-Roe, S; Hamm, P (2008). Phasing problem of heterodyne-detected two-dimensional infrared spectroscopy. Optics Letters, 33(22):2665-2667.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Baiker, A

Hahn, K R; Tricoli, A; Santarossa, G; Vargas, A; Baiker, A (2011). Theoretical study of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) solid solutions with different distribution and content of Ti. Surface Science, 605(15-16):1476-1482.

Schiffmann, F; VandeVondele, J; Hutter, J; Wirz, R; Urakawa, A; Baiker, A (2010). Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface. Journal of Physical Chemistry C, 114(18):8398-8404.

Schiffmann, F; VandeVondele, J; Hutter, J; Urakawa, A; Wirz, R; Baiker, A (2010). An atomistic picture of the regeneration process in dye sensitized solar cells. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 107(11):4830-4833.

Santarossa, G; Vargas, A; Iannuzzi, M; Baiker, A (2010). Free energy surface of two- and three-dimensional transitions of Au 12 nanoclusters obtained by ab initio metadynamics. Physical Review B, 81(17):174205.

Hesske, H; Urakawa, A; VandeVondele, J; Baiker, A (2010). Insight into fundamental, overtone, and combination IR bands of surface and bulk Ba(NO3)2 by ab initio molecular cynamics. Journal of Physical Chemistry. C, 114(35):15042-15048.

Vargas, A; Santarossa, G; Iannuzzi, M; Baiker, A (2009). Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics. Physical Review. B, Condensed Matter and Materials Physics, 80(19):195421.

Urakawa, A; Iannuzzi, M; Hutter, J; Baiker, A (2007). Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics. Chemistry - A European Journal, 13(24):6828-6840.

Baiker, Alfons

Hahn, Konstanze R; Tricoli, Antonio; Santarossa, Gianluca; Vargas, Angelo; Baiker, Alfons (2012). First Principles Analysis of H2O Adsorption on the (110) Surfaces of SnO2, TiO2 and Their Solid Solutions. Langmuir, 28(2):1646-1656.

Bako, I

Bako, I; Stirling, A; Seitsonen, A P; Mayer, I (2013). Extracting chemical information from plane wave calculations by a 3D `fuzzy atoms' analysis. Chemical Physics Letters, 563:97-101.

Bakó, I

Bakó, I; Hutter, J; Pálinkás, G (2006). Car-Parrinello molecular dynamics simulation of liquid formic acid. Journal of Physical Chemistry. A, 110(6):2188-2194.

Bakó, I; Hutter, J; Pálinkás, G (2002). Car–Parrinello molecular dynamics simulation of the hydrated calcium ion. Journal of Chemical Physics, 117(21):9838-9843.

Balmes, O

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Barth, J V

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Clair, S; Pons, S; Seitsonen, A P; Brune, H; Kern, K; Barth, J V (2004). STM study of terephthalic acid self-assembly on Au(111): Hydrogen-bonded sheets on an inhomogeneous substrate. Journal of Physical Chemistry. B, 108(38):14585-14590.

Barth, Johannes V

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Vijayaraghavan, Saranyan; Ecija, David; Auwaerter, Willi; Joshi, Sushobhan; Seufert, Knud; Seitsonen, Ari P; Tashiro, Kentaro; Barth, Johannes V (2012). Selective Supramolecular Fullerene-Porphyrin Interactions and Switching in Surface-Confined C-60-Ce(TPP)(2) Dyads. Nano letters, 12(8):4077-4083.

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Arras, Emmanuel; Seitsonen, Ari Paavo; Klappenberger, Florian; Barth, Johannes V (2012). Nature of the attractive interaction between proton acceptors and organic ring systems. Physical Chemistry Chemical Physics (PCCP), 14(46):15995-16001.

Basosi, R

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Bavdek, G

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Behler, Joerg

Eshet, Hagai; Khaliullin, Rustam Z; Kuehne, Thomas D; Behler, Joerg; Parrinello, Michele (2012). Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure. Physical Review Letters, 108(11):115701.

Belin, G K

Belin, G K; Seeger, S (2009). Direct determination of native proteins in miniaturized capillary electrophoresis system. Journal of Nanoscience and Nanotechnology, 9(4):2645-2650.

Belin, G K; Seeger, S (2009). Rapid analysis of serotonin and propranolol using miniaturized CE with deep-UV fluorescence detector. Electrophoresis, 30(14):2565-2571.

Belkhou, Rachid

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Bellucci, L

Bellucci, L; Laino, T; Tafi, A; Botta, M (2010). Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase. Journal of Chemical Theory and Computation, 6(4):1145-1156.

Bernasconi, L

Bernasconi, L; Sprik, M; Hutter, J (2004). Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems. Chemical Physics Letters, 394(1-3):141-146.

Bernasconi, L; Sprik, M; Hutter, J (2003). Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems. Journal of Chemical Physics, 119(23):12417.

Berner, S

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Bernhart, V

Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.

Bieri, M

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Bil, Andrzej

Kochman, Michal A; Bil, Andrzej; Morrison, Carole A (2013). Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline. Physical Chemistry Chemical Physics (PCCP), 15(26):10803-10816.

Bischoff, Felix

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Bittner, A M

Bittner, A M; Epple, M; Kuhnke, K; Houriet, R; Heusler, A; Vogel, H; Seitsonen, A P; Kern, K (2003). Conformations of an amino–amido–thiolate self-assembled layer on gold in air and in electrolytes. Journal of Electroanalytical Chemistry, 550-55:113-124.

Blaha, Peter

Laskowski, Robert; Blaha, Peter; Tran, Fabien (2013). Assessment of DFT functionals with NMR chemical shifts. Physical Review B, 87(19):195130.

Koller, David; Blaha, Peter; Tran, Fabien (2013). Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter. Journal of Physics: Condensed Matter, 25(43):435503.

Blankenburg, S

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Blobner, Florian

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Bloem, R

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Bloem, R; Garrett-Roe, S; Strzalka, H; Hamm, P; Donaldson, P M (2010). Enhancing signal detection and completely eliminating scattering using quasi-phase-cycling in 2D IR experiments. Optics Express, 18(26):27067-27078.

Backus, E H G; Bloem, R; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport. Journal of Physical Chemistry. B, 113(40):13405-13409.

Bloem, Robbert

Bloem, Robbert. Peptide folding and ligand binding studied with an improved 2D-IR spectrometer. 2013, University of Zurich, Faculty of Science.

Bloem, Robbert; Koziol, Klemens; Waldauer, Steven A; Buchli, Brigitte; Walser, Reto; Samatanga, Brighton; Jelesarov, Ilian; Hamm, Peter (2012). Ligand Binding Studied by 2D IR Spectroscopy Using the Azidohomoalanine Label. Journal of Physical Chemistry B, 116(46):13705-13712.

Blöchliger, Nicolas

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Bock, N

Niklasson, A M N; Steneteg, P; Odell, A; Bock, N; Challacombe, M; Tymczak, C J; Holmstroem, E; Zheng, G; Weber, V (2009). Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. Journal of Chemical Physics, 130(21):214109.

Bolhuis, P G

Leenders, E J M; VandeVondele, J; Bolhuis, P G; Meijer, E J (2007). Solvation of p-coumaric acid in water. Journal of Physical Chemistry. B, 111(48):13591-13599.

Bonmarin, M

Helbing , J; Bonmarin, M (2010). Vibrational chiral spectroscopy with femtosecond laser pulses. EPJ Web of Conferences, 5:03004.

Bonmarin, M. Development of Ultrafast Time-Resolved Chiral Infrared Spectroscopy. 2010, University of Zurich, Faculty of Science.

Helbing, J; Bonmarin, M (2009). Time-Resolved Chiral Vibrational Spectroscopy. CHIMIA International Journal for Chemistry, 63(3):128-133.

Bonmarin, M; Helbing, J (2009). Polarization control of ultrashort mid-IR laser pulses for transient vibrational circular dichroism measurements. Chirality, 21(1E):E298-E306.

Bonmarin, M; Helbing, J (2008). A picosecond time-resolved vibrational circular dichroism spectrometer. Optics Letters, 33(18):2086-2088.

Bonnet, M L

Bonnet, M L; Iannuzzi, M; Sebastiani, D; Hutter, J (2012). Local disorder in lithium imide from density functional simulation and NMR spectroscopy. Journal of Physical Chemistry C, 116(35):18577-18583.

Bonnet, M L; Tognetti, V (2011). The influence of density functional approximations on the description of LiH + NH(3) -> LiNH(2) + H(2) reaction. Chemical Physics Letters, 511(4-6):427-433.

Bonnet, Marie-Laure

Tsuchiizu, Masahisa; Omori, Yukiko; Suzumura, Yoshikazu; Bonnet, Marie-Laure; Robert, Vincent (2012). Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals. Journal of Chemical Physics, 136(4):044519.

Borek, Joanna

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Erratum: “Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy” [J. Chem. Phys. 136, 224503 (2012)]. Journal of Chemical Physics, 137(6):069902.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy. Journal of Chemical Physics, 136(22):224503.

Borek, Joanna A

Perakis, Fivos; Borek, Joanna A; Hamm, Peter (2013). Three-dimensional infrared spectroscopy of isotope-diluted ice Ih. Journal of Chemical Physics, 139(1):014501.

Borgschulte, A

Andresen, E R; Gremaud, R; Borgschulte, A; Ramirez-Cuesta, A J; Züttel, A; Hamm, P (2009). Vibrational dynamics of LiBH4 by infrared pump−probe and 2D spectroscopy. Journal of Physical Chemistry. A, 113 (46):12838-12846.

Borštnik, U

VandeVondele, J; Borštnik, U; Hutter, J (2012). Linear scaling self-consistent field calculations with millions of atoms in the condensed phase. Journal of Chemical Theory and Computation, 8(10):3565-3573.

Botan, V

Backus, E H G; Nguyen, P H; Botan, V; Moretto, A; Crisma, M; Toniolo, C; Zerbe, O; Stock, G; Hamm, P (2008). Structural flexibility of a helical peptide regulates vibrational energy transport properties. Journal of Physical Chemistry. B, 112(48):15487-15492.

Botan, V; Hamm, P (2008). Intramolecular vibrational energy relaxation in nitrous acid (HONO). Journal of Chemical Physics, 129(16):164506.

Botan, V; Hamm, P (2008). Temperature dependence of the IR driven cis-trans isomerization of nitrous acid (HONO). Journal of Chemical Physics, 129(11):114510.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Botan, V; Hamm, P (2008). Rotational dynamics of nitrous acid (HONO) in Kr matrix. Journal of Chemical Physics, 129(4):044507.

Botan, V. The infrared driven cis-trans isomerization reaction of nitrous acid (HONO) and energy transport in peptide helices. 2008, University of Zurich, Faculty of Science.

Botta, M

Bellucci, L; Laino, T; Tafi, A; Botta, M (2010). Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase. Journal of Chemical Theory and Computation, 6(4):1145-1156.

Bradforth, S E

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Marsalek, O; Frigato, T; VandeVondele, J; Bradforth, S E; Schmidt, B; Schutte, C; Jungwirth, P (2010). Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry. B, 114(2):915-920.

Pieniazek, P A; VandeVondele, J; Jungwirth, P; Krylov, A I; Bradforth, S E (2008). Electronic structure of the water dimer cation. Journal of Physical Chemistry. A, 112(27):6159-6170.

Bram, O

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Brandstätter, Marco

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Braun, T

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Bredenbeck, J

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Hamm, P; Helbing , J; Bredenbeck, J (2008). Two-dimensional infrared spectroscopy of photoswitchable peptides. Annual Review of Physical Chemistry, 59:291-317.

Bregy, A

Cervetto, V; Pfister, R; Kolano, C; Bregy, A; Heimgartner, H; Helbing, J (2007). Coexistence of hydrogen-bonded loop and extended tetrapeptide conformations. Chemistry - A European Journal, 13(32):9004-9011.

Bregy, H

Bregy, H; Heimgartner, H; Helbing, J (2009). A Time-resolved Spectroscopic Comparison of the Photoisomerization of Small beta-Turn-forming Thioxopeptides. Journal of Physical Chemistry. B, 113(6):1756-1762.

Bregy, H. Time-resolved infrared spectroscopy of photoswitchable thioxopeptides. 2009, University of Zurich, Faculty of Science.

Brehm, Martin

Pensado, Alfonso S; Brehm, Martin; Thar, Jens; Seitsonen, Ari P; Kirchner, Barbara (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate. ChemPhysChem, 13(7, SI):1845-1853.

Brewer, S A

Artus, G R J; Zimmermann, J; Reifler, F A; Brewer, S A; Seeger, S (2012). A superoleophobic textile repellent towards impacting drops of alkanes. Applied Surface Science, 258(8):3835-3840.

Briand, J

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Broer, R

Del Ben, M; Havenith, R W A; Broer, R; Stener, M (2011). Density functional study on the morphology and photoabsorption of CdSe nanoclusters. Journal of Physical Chemistry C, 115(34):16782-16796.

Brugger, T

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Brune, H

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Clair, S; Pons, S; Seitsonen, A P; Brune, H; Kern, K; Barth, J V (2004). STM study of terephthalic acid self-assembly on Au(111): Hydrogen-bonded sheets on an inhomogeneous substrate. Journal of Physical Chemistry. B, 108(38):14585-14590.

Bruschi, M

Bruschi, M; Limacher, P A; Hutter, J; Luethi, H P (2009). A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems. Journal of Chemical Theory and Computation, 5(3):506-514.

Bryk, Taras

Bryk, Taras; De Panfilis, Simone; Gorelli, Federico A; Gregoryanz, Eugene; Krisch, Michael; Ruocco, Giancarlo; Santoro, Mario; Scopigno, Tullio; Seitsonen, Ari P (2013). Dynamical crossover at the liquid-liquid transformation of a compressed molten alkalI metal. Physical Review Letters, 111(7):077801.

Buchli, Brigitte

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Bloem, Robbert; Koziol, Klemens; Waldauer, Steven A; Buchli, Brigitte; Walser, Reto; Samatanga, Brighton; Jelesarov, Ilian; Hamm, Peter (2012). Ligand Binding Studied by 2D IR Spectroscopy Using the Azidohomoalanine Label. Journal of Physical Chemistry B, 116(46):13705-13712.

Buchwalder, Christian

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Buda, Francesco

Valles-Pardo, Jose Luis; Guijt, Marieke C; Iannuzzi, Marcella; Joya, Khurram S; de Groot, Huub J M; Buda, Francesco (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1):140-146.

Bunk, Oliver

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Caflisch, A

Caflisch, A; Hamm, P (2012). Complexity in Protein Folding: Simulation Meets Experiment. Current Physical Chemistry, 2:4-11.

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Paoli, B; Seeber, M; Backus, E H; Ihalainen, J A; Hamm, P; Caflisch, A (2009). Bulky Side Chains and Non-native Salt Bridges Slow down the Folding of a Cross-Linked Helical Peptide: A Combined Molecular Dynamics and Time-Resolved Infrared Spectroscopy Study. Journal of Physical Chemistry. B, 113(13):4435-4442.

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Caflisch, Amedeo

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Cai, J M

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Calleja, F

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Cannizzo, A

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Cardini, G

Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.

Carloni, P

Sulpizi, M; Raugei, S; VandeVondele, J; Carloni, P; Sprik, M (2007). Calculation of redox properties: understanding short- and long-range effects in rubredoxin. Journal of Physical Chemistry. B, 111(15):3969-3976.

Sulpizi, M; Carloni, P; Hutter, J; Röthlisberger, U (2003). A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution. Physical Chemistry Chemical Physics (PCCP), 5(21):4798-4805.

Carr, Joshua K

Lee, Myung Won; Carr, Joshua K; Göllner, Michael; Hamm, Peter; Meuwly, Markus (2013). 2D IR spectra of cyanide in water investigated by molecular dynamics simulations. Journal of Chemical Physics, 139(5):054506.

Cavar, E

Rossel, F; Pivetta, M; Patthey, F; Cavar, E; Seitsonen, A P; Schneider, W-D (2011). Growth and characterization of fullerene nanocrystals on NaCl/Au(111). Physical Review. B, Condensed Matter and Materials Physics, 84(7):075426.

Celebrano, Michele

Celebrano, Michele; Rosman, Christina; Sönnichsen, Carsten; Krishnan, Madhavi (2012). Angular trapping of anisometric nano-objects in a fluid. Nano letters, 12(11):5791-5796.

Cervetto, V

Cervetto, V; Hamm, P; Helbing, J (2008). Transient 2D-IR spectroscopy of thiopeptide isomerization. Journal of Physical Chemistry. B, 112(28):8398-8405.

Cervetto, V; Pfister, R; Helbing, J (2008). Time-resolved infrared spectroscopy of thiopeptide isomerization and hydrogen-bond breaking. Journal of Physical Chemistry. B, 112(11):3540-3544.

Cervetto, V. Femtosecond IR spectroscopy of photoswitchable peptides. 2008, University of Zurich, Faculty of Science.

Cervetto, V; Pfister, R; Kolano, C; Bregy, A; Heimgartner, H; Helbing, J (2007). Coexistence of hydrogen-bonded loop and extended tetrapeptide conformations. Chemistry - A European Journal, 13(32):9004-9011.

Challacombe, M

Niklasson, A M N; Steneteg, P; Odell, A; Bock, N; Challacombe, M; Tymczak, C J; Holmstroem, E; Zheng, G; Weber, V (2009). Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. Journal of Chemical Physics, 130(21):214109.

Chandler, D

Dellago, C; Geissler, PL; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Chassaing, T

Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

Chen, B

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Cheng, Jun

Cheng, Jun; Sulpizi, Marialore; VandeVondele, Joost; Sprik, Michiel (2012). Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110). ChemCatChem, 4(5):636-640.

Chergui, M

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Clair, S

Clair, S; Pons, S; Seitsonen, A P; Brune, H; Kern, K; Barth, J V (2004). STM study of terephthalic acid self-assembly on Au(111): Hydrogen-bonded sheets on an inhomogeneous substrate. Journal of Physical Chemistry. B, 108(38):14585-14590.

Cossaro, A.

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Costanzo, F

Costanzo, F; Sulpizi, M; VandeVondele, J; Della Valle, R G; Sprik, M (2007). Ab initio molecular dynamics study of ascorbic acid in aqueous solution. Molecular Physics, 105(1):17-23.

Crepaldi, A

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Crihan, D

Knapp, M; Crihan, D; Seitsonen, A P; Over, H (2005). Hydrogen transfer reaction on the surface of an oxide catalyst. Journal of the American Chemical Society, 127(10):3236-3237.

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Crisma, M

Backus, E H G; Bloem, R; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport. Journal of Physical Chemistry. B, 113(40):13405-13409.

Schade , M; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Vibrational Energy Transport in Peptide Helices after Excitation of C−D Modes in Leu-d10. Journal of Physical Chemistry. B, 113(40):13393-13397.

Backus, E H G; Nguyen, P H; Botan, V; Moretto, A; Crisma, M; Toniolo, C; Zerbe, O; Stock, G; Hamm, P (2008). Structural flexibility of a helical peptide regulates vibrational energy transport properties. Journal of Physical Chemistry. B, 112(48):15487-15492.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Curioni, A

Hutter, J; Curioni, A (2005). Car-Parrinello molecular dynamics on massively parallel computers. ChemPhysChem, 6(9):1788-1793.

Hutter, J; Curioni, A (2005). Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code. Parallel Computing, 31(1):1-17.

Cvetko, D

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Da Silva, C

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

De Panfilis, Simone

Bryk, Taras; De Panfilis, Simone; Gorelli, Federico A; Gregoryanz, Eugene; Krisch, Michael; Ruocco, Giancarlo; Santoro, Mario; Scopigno, Tullio; Seitsonen, Ari P (2013). Dynamical crossover at the liquid-liquid transformation of a compressed molten alkalI metal. Physical Review Letters, 111(7):077801.

Declerck, R

Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

Del Ben, M

Del Ben, M; Havenith, R W A; Broer, R; Stener, M (2011). Density functional study on the morphology and photoabsorption of CdSe nanoclusters. Journal of Physical Chemistry C, 115(34):16782-16796.

Del Ben, Mauro

Del Ben, Mauro; Schoenherr, Mandes; Hutter, Juerg; VandeVondele, Joost (2013). Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory. Journal of Physical Chemistry Letters, 4(21):3753-3759.

Del Ben, Mauro; Hutter, Juerg; VandeVondele, Joost (2013). Electron correlation in the condensed phase from a resolution of identity approach based on the gaussian and plane waves scheme. Journal of Chemical Theory and Computation, 9(6):2654-2671.

Del Ben, Mauro; Hutter, Jueg; VandeVondele, Joost (2012). Second-order moller-plesset perturbation theory in the condensed phase: an efficient and massively parallel gaussian and plane waves approach. Journal of Chemical Theory and Computation, 8(11):4177-4188.

Dell'Angela, M

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Della Valle, R G

Costanzo, F; Sulpizi, M; VandeVondele, J; Della Valle, R G; Sprik, M (2007). Ab initio molecular dynamics study of ascorbic acid in aqueous solution. Molecular Physics, 105(1):17-23.

Dellago, C

Dellago, C; Geissler, PL; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Devereux, Michael

Helbing, Jan; Devereux, Michael; Nienhaus, Karin; Nienhaus, G Ulrich; Hamm, Peter; Meuwly, Markus (2012). Temperature dependence of the heat diffusivity of proteins. Journal of Physical Chemistry A, 116(11):2620-2628.

Diaconu, C V

Paier, J; Diaconu, C V; Scuseria, G E; Guidon, M; VandeVondele, J; Hutter, J (2009). Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Physical Review B, 80(17):174114.

Diller, Katharina

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Ding, Y

Ding, Y; Iannuzzi, M; Hutter, J (2012). Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh. Journal of Physics: Condensed Matter, 24(44):445002.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen. CHIMIA International Journal for Chemistry, 65(4):256-259.

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Ding, Yun

Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

Ding, Yun. Investigation of molecule adsorption on h-BN nanomesh. 2012, University of Zurich, Faculty of Science.

Dixit, P D

Weber, V; Merchant, S; Dixit, P D; Asthagiri, D (2010). Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals. Journal of Chemical Physics, 132(20):204509.

Doemer, Manuel

Doemer, Manuel; Spura, Thomas; Khaliullin, Rustam Z; Kuehne, Thomas D (2013). Tetraedrisch, wenn flüssig. Nachrichten aus der Chemie, 61(12):1203-1206.

Donadio, D

Laino, T; Donadio, D; Kuo, I F W (2007). Migration of positively charged defects in alpha-quartz. Physical Review. B, Condensed Matter and Materials Physics, 76(19):195210.

Donaldson, P M

Schade, M; Moretto, A; Donaldson, P M; Toniolo , C; Hamm, P (2010). Vibrational energy transport through a capping layer of appropriately designed peptide helices over gold nanoparticles. Nano Letters, 10(8):3057-3061.

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Bloem, R; Garrett-Roe, S; Strzalka, H; Hamm, P; Donaldson, P M (2010). Enhancing signal detection and completely eliminating scattering using quasi-phase-cycling in 2D IR experiments. Optics Express, 18(26):27067-27078.

Donaldson, Paul M

Donaldson, Paul M; Hamm, Peter (2013). Gold nanoparticle capping layers: structure, dynamics, and surface enhancement measured using 2D-IR spectroscopy. Angewandte Chemie (International ed. in English), 52(2):634-638.

Donaldson, Paul M; Strzalka, Halina; Hamm, Peter (2012). High sensitivity transient infrared spectroscopy: a UV/Visible transient grating spectrometer with a heterodyne detected infrared probe. Optics Express, 20(12):12761-12770.

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Donten, M L

Donten, M L; Hamm, P; VandeVondele, J (2011). A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics. Journal of Physical Chemistry. B, 115(5):1075-1083.

Donten, M L

Donten, M L; Hamm, P (2011). pH-Jump overshooting. Journal of Physical Chemistry Letters, 2(13):1607-1611.

Donten, Mateusz L

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Donten, Mateusz L. Time-resolved vibrational spectroscopy of pH-jumps in aqueous solutions and protonation induced a-helix formation. 2013, University of Zurich, Faculty of Science.

Donten, Mateusz L; Hamm, Peter (2013). pH-jump induced α-helix folding of poly-l-glutamic acid. Chemical Physics, 422:124-130.

Dragoe, N

Morscher, M; Seitsonen, A; Ito, S; Takagi, H; Dragoe, N; Greber, T (2010). Strong 3p-T1u hybridization in Ar@C60. Physical Review. A, Atomic, Molecular and Optical Physics, 82(5):051201.

Dujardin, Gerald

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Ecija, David

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Vijayaraghavan, Saranyan; Ecija, David; Auwaerter, Willi; Joshi, Sushobhan; Seufert, Knud; Seitsonen, Ari P; Tashiro, Kentaro; Barth, Johannes V (2012). Selective Supramolecular Fullerene-Porphyrin Interactions and Switching in Surface-Confined C-60-Ce(TPP)(2) Dyads. Nano letters, 12(8):4077-4083.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Elles, C G

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Enderlein, J

Enderlein, J; Gregor, I; Ruckstuhl, T (2011). Imaging properties of supercritical angle fluorescence optics. Optics Express, 19(9):8011-8018.

Enriquez, Hanna

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). Corrigendum to: A review on silicene - New candidate for electronics. Surface Science Reports, 67(5):141.

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). A review on silicene - New candidate for electronics. Surface Science Reports, 67(1):1-18.

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Epple, M

Bittner, A M; Epple, M; Kuhnke, K; Houriet, R; Heusler, A; Vogel, H; Seitsonen, A P; Kern, K (2003). Conformations of an amino–amido–thiolate self-assembled layer on gold in air and in electrolytes. Journal of Electroanalytical Chemistry, 550-55:113-124.

Eshet, Hagai

Eshet, Hagai; Khaliullin, Rustam Z; Kuehne, Thomas D; Behler, Joerg; Parrinello, Michele (2012). Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure. Physical Review Letters, 108(11):115701.

Etzkorn, M

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Falub, M

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

Farkas, A

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Farkas, Attila

Hess, Franziska; Farkas, Attila; Seitsonen, Ari P; Over, Herbert (2012). “First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110). Journal of Computational Chemistry, 33(7):757-766.

Fasel, R

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Tamai, A; Seitsonen, A P; Fasel, R; Shen, Z X; Osterwalder , J; Greber, T (2005). Doping-induced reorientation of C60 molecules on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 72(8):085421.

Feng, X L

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Ferlat, G

Jonchiere, R; Seitsonen, A P; Ferlat, G; Saitta, A M; Vuilleumier, R (2011). Van der Waals effects in ab initio water at ambient and supercritical conditions. Journal of Chemical Physics, 135(15):154503.

Ferlat, Guillaume

Pokrovski, Gleb S; Roux, Jacques; Ferlat, Guillaume; Jonchiere, Romain; Seitsonen, Ari P; Vuilleumier, Rodolphe; Hazemann, Jean-Louis (2013). Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics. Geochimica et Cosmochimica Acta, 106:501-523.

Ferlat, Guillaume; Seitsonen, Ari Paavo; Lazzeri, Michele; Mauri, Francesco (2012). Hidden polymorphs drive vitrification in B2O3. Nature Materials, 11(11):925-929.

Ferré, N

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Fischer, Maria

Stojanovic, Ana; Olveira, Sandro; Fischer, Maria; Seeger, Stefan (2013). Polysiloxane Nanotubes. Chemistry of Materials, 25(14):2787-2792.

Fischer, Sybille

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Fleming, Graham R

Hamm, Peter; Zewail, Ahmed H; Fleming, Graham R (2013). A tribute to Robin Hochstrasser. Chemical Physics, 422:1-7.

Floreano, L

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Forster, S P

Forster, S P; Olveira, S; Seeger, S (2011). Nanotechnology in the market: promises and realities. International Journal of Nanotechnology, 8(6/7):592-613.

Fortunato , G

Zimmermann, J; Reifler, F A; Fortunato , G; Gerhardt, L C; Seeger, S (2008). A simple, one step approach to durable and robust superhydrophobic textiles. Advanced Functional Materials, 18(22):3662-3669.

Frank, I

Röhrig, UF; Frank, I; Hutter, J; Laio, A; VandeVondele, J; Röthlisberger, U (2003). QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water. ChemPhysChem, 4(11):1117-1182.

Frantzeskakis, E

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Frigato, T

Marsalek, O; Frigato, T; VandeVondele, J; Bradforth, S E; Schmidt, B; Schutte, C; Jungwirth, P (2010). Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry. B, 114(2):915-920.

Frigato, T; VandeVondele, J; Schmidt, B; Schuette, C; Jungwirth, P (2008). Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state. Journal of Physical Chemistry. A, 112(27):6125-6133.

Fukazawa, Kyoko

Fukazawa, Kyoko; Li, Qiang; Seeger, Stefan; Ishihara, Kazuhiko (2013). Direct observation of selective protein capturing on molecular imprinting substrates. Biosensors & Bioelectronics, 40(1):96-101.

Fusi, S

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Ganchenkova, M G

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Effect of sodium incorporation into CuInSe2 from first principles. Journal of Applied Physics, 114(8):083503.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Mass transport in CuInSe2 from first principles. Journal of Applied Physics, 113(13):133510.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2012). Redirecting focus in CuInSe2 research towards selenium-related defects. Physical Review B (Condensed Matter and Materials Physics), 86(16):165115.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2011). Vacancies in CuInSe(2): new insights from hybrid-functional calculations. Journal of Physics: Condensed Matter, 23(42):422202.

Gao, Hongjun

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Garrett-Roe, S

Garrett-Roe, S; Perakis, F; Rao, F; Hamm, P (2011). Three-dimensional infrared spectroscopy of isotope-substituted liquid water reveals heterogeneous dynamics. Journal of Physical Chemistry. B, 115(21):6976-6984.

Bloem, R; Garrett-Roe, S; Strzalka, H; Hamm, P; Donaldson, P M (2010). Enhancing signal detection and completely eliminating scattering using quasi-phase-cycling in 2D IR experiments. Optics Express, 18(26):27067-27078.

Rao, F; Garrett-Roe, S; Hamm, P (2010). Structural inhomogeneity of water by complex network analysis. Journal of Physical Chemistry. B, 114(47):15598-15604.

Garrett-Roe, S; Hamm, P (2010). The OH stretch vibration of liquid water reveals hydrogen-bond clusters. Physical Chemistry Chemical Physics (PCCP), 12(37):11263-11266.

Garrett-Roe, S; Hamm, P (2009). Purely absorptive three-dimensional infrared spectroscopy. Journal of Chemical Physics, 130(16):164510.

Garrett-Roe, S; Hamm, P (2009). What can we learn from three-dimensional infrared spectroscopy? Accounts of Chemical Research, 42(9):1412-1422.

Backus, E H G; Garrett-Roe, S; Hamm, P (2008). Phasing problem of heterodyne-detected two-dimensional infrared spectroscopy. Optics Letters, 33(22):2665-2667.

Kozinski, M; Garrett-Roe, S; Hamm, P (2008). 2D-IR spectroscopy of the sulfhydryl band of cysteines in the hydrophobic core of proteins. Journal of Physical Chemistry. B, 112(25):7645-7650.

Garrett-Roe, S; Hamm, P (2008). Three-point frequency fluctuation correlation functions of the OH stretch in liquid water. Journal of Chemical Physics, 128(10):104507.

Garrett-Roe, Sean

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Erratum: “Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy” [J. Chem. Phys. 136, 224503 (2012)]. Journal of Chemical Physics, 137(6):069902.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy. Journal of Chemical Physics, 136(22):224503.

Geissler, P L

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Geissler, PL

Dellago, C; Geissler, PL; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Gerhardt, L C

Zimmermann, J; Reifler, F A; Fortunato , G; Gerhardt, L C; Seeger, S (2008). A simple, one step approach to durable and robust superhydrophobic textiles. Advanced Functional Materials, 18(22):3662-3669.

Giani, S

Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

Gleich, D

Gleich, D; Hutter, J (2004). Computational approaches to activity in rhodium-catalysed hydroformylation. Chemistry - A European Journal, 10(10):2435-2444.

Golze, Dorothea

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.

Gomez Diaz, Jaime

Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

Gonzalez Szwacki, N

Gonzalez Szwacki, N; Weber, V; Tymczak, C J (2009). Aromatic Borozene. Nanoscale Research Letters, 4(9):1085-1089.

Gorelli, Federico A

Bryk, Taras; De Panfilis, Simone; Gorelli, Federico A; Gregoryanz, Eugene; Krisch, Michael; Ruocco, Giancarlo; Santoro, Mario; Scopigno, Tullio; Seitsonen, Ari P (2013). Dynamical crossover at the liquid-liquid transformation of a compressed molten alkalI metal. Physical Review Letters, 111(7):077801.

Goritzka, Jan C

Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Gottschalk, Fadri

Piccinno, Fabiano; Gottschalk, Fadri; Seeger, Stefan; Nowack, Bernd (2012). Industrial production quantities and uses of ten engineered nanomaterials in Europe and the world. Journal of Nanoparticle Research, 14(9):1109-1120.

Göllner, Michael

Lee, Myung Won; Carr, Joshua K; Göllner, Michael; Hamm, Peter; Meuwly, Markus (2013). 2D IR spectra of cyanide in water investigated by molecular dynamics simulations. Journal of Chemical Physics, 139(5):054506.

Greber, T

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Morscher, M; Seitsonen, A; Ito, S; Takagi, H; Dragoe, N; Greber, T (2010). Strong 3p-T1u hybridization in Ar@C60. Physical Review. A, Atomic, Molecular and Optical Physics, 82(5):051201.

Tamai, A; Seitsonen, A P; Greber, T; Osterwalder, J (2006). Large dispersion of incoherent spectral features in highly ordered C60 chains. Physical Review. B, Condensed Matter and Materials Physics, 74(8):085407.

Tamai, A; Seitsonen, A P; Fasel, R; Shen, Z X; Osterwalder , J; Greber, T (2005). Doping-induced reorientation of C60 molecules on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 72(8):085421.

Muntwiler, M; Auwarter, W; Seitsonen, A P; Osterwalder, J; Greber, T (2005). Rocking-motion-induced charging of C60 on h-BN/Ni(111). Physical Review. B, Condensed Matter and Materials Physics, 71(12):121402.

Greber, Thomas

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Gregor, I

Enderlein, J; Gregor, I; Ruckstuhl, T (2011). Imaging properties of supercritical angle fluorescence optics. Optics Express, 19(9):8011-8018.

Gregoryanz, Eugene

Bryk, Taras; De Panfilis, Simone; Gorelli, Federico A; Gregoryanz, Eugene; Krisch, Michael; Ruocco, Giancarlo; Santoro, Mario; Scopigno, Tullio; Seitsonen, Ari P (2013). Dynamical crossover at the liquid-liquid transformation of a compressed molten alkalI metal. Physical Review Letters, 111(7):077801.

Gremaud, R

Andresen, E R; Gremaud, R; Borgschulte, A; Ramirez-Cuesta, A J; Züttel, A; Hamm, P (2009). Vibrational dynamics of LiBH4 by infrared pump−probe and 2D spectroscopy. Journal of Physical Chemistry. A, 113 (46):12838-12846.

Grioni, M

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

Guidon, M

Guidon, M; Hutter, J; VandeVondele, J (2010). Auxiliary density matrix methods for Hartree-Fock exchange calculations. Journal of Chemical Theory and Computation, 6(8):2348-2364.

Guidon, M. High performance Hartree-Fock exchange for large and condensed phase systems. 2010, University of Zurich, Faculty of Science.

Paier, J; Diaconu, C V; Scuseria, G E; Guidon, M; VandeVondele, J; Hutter, J (2009). Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Physical Review B, 80(17):174114.

Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J (2008). Ab initio molecular dynamics using hybrid density functionals. Journal of Chemical Physics, 128(21):214104.

Guidon , M

Guidon , M; VandeVondele, J; Hutter, J (2009). Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. Journal of Chemical Theory and Computation, 5(11):3010-3021.

Guijt, Marieke C

Valles-Pardo, Jose Luis; Guijt, Marieke C; Iannuzzi, Marcella; Joya, Khurram S; de Groot, Huub J M; Buda, Francesco (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1):140-146.

Guttentag, M

Probst, B; Guttentag, M; Rodenberg, A; Hamm, P; Alberto, R (2011). Photocatalytic H2 production from water with rhenium and cobalt complexes. Inorganic Chemistry, 50(8):3404-3412.

Probst, B; Rodenberg, A; Guttentag, M; Hamm, P; Alberto, R (2010). A highly stable rhenium-cobalt system for photocatalytic H(2) production: unraveling the performance-limiting steps. Inorganic Chemistry, 49(14):6453-6460.

Guttentag, Miguel

Guttentag, Miguel; Rodenberg, Alexander; Bachmann, Cyril; Senn, Anna; Hamm, Peter; Alberto, Roger (2013). A highly stable polypyridyl-based cobalt catalyst for homo- and heterogeneous photocatalytic water reduction. Dalton Transactions, 42(2):334-337.

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Haacke, S

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Habermehl-Cwirzen, K

Pussi, K; Lindroos, M; Katainen, J; Habermehl-Cwirzen, K; Lahtinen, J; Seitsonen, A P (2004). The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study. Surface Science, 572(1):1-10.

Hahn, K R

Hahn, K R; Tricoli, A; Santarossa, G; Vargas, A; Baiker, A (2011). Theoretical study of the (110) surface of Sn(1) (-) (x)Ti(x)O(2) solid solutions with different distribution and content of Ti. Surface Science, 605(15-16):1476-1482.

Hahn, Konstanze

Hahn, Konstanze. Computer simulations of chemical reactions on metal oxide surfaces. 2013, University of Zurich, Faculty of Science.

Hahn, Konstanze R

Hahn, Konstanze R; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4):1701-1711.

Hahn, Konstanze R; Tricoli, Antonio; Santarossa, Gianluca; Vargas, Angelo; Baiker, Alfons (2012). First Principles Analysis of H2O Adsorption on the (110) Surfaces of SnO2, TiO2 and Their Solid Solutions. Langmuir, 28(2):1646-1656.

Hamm, P

Savolainen, J; Ahmed, S; Hamm, P (2013). Two-dimensional Raman-terahertz spectroscopy of water. Proceedings of the National Academy of Sciences of the United States of America, 110(51):20402-20407.

Caflisch, A; Hamm, P (2012). Complexity in Protein Folding: Simulation Meets Experiment. Current Physical Chemistry, 2:4-11.

Donten, M L; Hamm, P; VandeVondele, J (2011). A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics. Journal of Physical Chemistry. B, 115(5):1075-1083.

Helbing, J; Hamm, P (2011). Compact implementation of Fourier transform two-dimensional IR spectroscopy without phase ambiguity. Journal of the Optical Society of America B, 28(1):171-178.

Hamm, P; Zanni, M T (2011). Concepts and methods of 2D infrared spectroscopy. New York. ISBN 978-1-1070-0005-6.

Probst, B; Guttentag, M; Rodenberg, A; Hamm, P; Alberto, R (2011). Photocatalytic H2 production from water with rhenium and cobalt complexes. Inorganic Chemistry, 50(8):3404-3412.

Garrett-Roe, S; Perakis, F; Rao, F; Hamm, P (2011). Three-dimensional infrared spectroscopy of isotope-substituted liquid water reveals heterogeneous dynamics. Journal of Physical Chemistry. B, 115(21):6976-6984.

Perakis, F; Widmer, S; Hamm, P (2011). Two-dimensional infrared spectroscopy of isotope-diluted ice Ih. Journal of Chemical Physics, 134(20):204505.

Perakis, F; Hamm, P (2011). Two-dimensional infrared spectroscopy of supercooled water. Journal of Physical Chemistry. B, 115(18):5289-5293.

Hamm, P (2011). Ultrafast time-resolved vibrational spectroscopy at University of Zurich. CHIMIA International Journal for Chemistry, 65(5):313-315.

Donten, M L; Hamm, P (2011). pH-Jump overshooting. Journal of Physical Chemistry Letters, 2(13):1607-1611.

Schade, M; Moretto, A; Donaldson, P M; Toniolo , C; Hamm, P (2010). Vibrational energy transport through a capping layer of appropriately designed peptide helices over gold nanoparticles. Nano Letters, 10(8):3057-3061.

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Probst, B; Rodenberg, A; Guttentag, M; Hamm, P; Alberto, R (2010). A highly stable rhenium-cobalt system for photocatalytic H(2) production: unraveling the performance-limiting steps. Inorganic Chemistry, 49(14):6453-6460.

Bloem, R; Garrett-Roe, S; Strzalka, H; Hamm, P; Donaldson, P M (2010). Enhancing signal detection and completely eliminating scattering using quasi-phase-cycling in 2D IR experiments. Optics Express, 18(26):27067-27078.

Rao, F; Garrett-Roe, S; Hamm, P (2010). Structural inhomogeneity of water by complex network analysis. Journal of Physical Chemistry. B, 114(47):15598-15604.

Garrett-Roe, S; Hamm, P (2010). The OH stretch vibration of liquid water reveals hydrogen-bond clusters. Physical Chemistry Chemical Physics (PCCP), 12(37):11263-11266.

Andresen, E R; Gremaud, R; Borgschulte, A; Ramirez-Cuesta, A J; Züttel, A; Hamm, P (2009). Vibrational dynamics of LiBH4 by infrared pump−probe and 2D spectroscopy. Journal of Physical Chemistry. A, 113 (46):12838-12846.

Mukamel, S; Tanimura, Y; Hamm, P (2009). Coherent multidimensional optical spectroscopy. Accounts of Chemical Research, 42(9):1207-1209.

Backus, E H G; Bloem, R; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport. Journal of Physical Chemistry. B, 113(40):13405-13409.

Schade , M; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Vibrational Energy Transport in Peptide Helices after Excitation of C−D Modes in Leu-d10. Journal of Physical Chemistry. B, 113(40):13393-13397.

Schade, M; Hamm, P (2009). Vibrational energy transport in the presence of intrasite vibrational energy redistribution. Journal of Chemical Physics, 131(4):044511.

Andresen, E R; Hamm, P (2009). Site-Specific Difference 2D-IR Spectroscopy of Bacteriorhodopsin. Journal of Physical Chemistry. B, 113(18):6520-6527.

Garrett-Roe, S; Hamm, P (2009). Purely absorptive three-dimensional infrared spectroscopy. Journal of Chemical Physics, 130(16):164510.

Paoli, B; Seeber, M; Backus, E H; Ihalainen, J A; Hamm, P; Caflisch, A (2009). Bulky Side Chains and Non-native Salt Bridges Slow down the Folding of a Cross-Linked Helical Peptide: A Combined Molecular Dynamics and Time-Resolved Infrared Spectroscopy Study. Journal of Physical Chemistry. B, 113(13):4435-4442.

Hamm, P (2009). For Structural Biology, Try Infrared Instead. Structure, 17(2):149-150.

Probst, B; Kolano, C; Hamm, P; Alberto, R (2009). An efficient homogeneous intermolecular rhenium based photocatalytic system for the production of H2. Inorganic Chemistry, 48(5):1836-1843.

Hamm, P (2009). Femtosecond IR Pump-Probe Spectroscopy of Nonlinear Energy Localization in Protein Models and Model Proteins. Journal of Biological Physics, 35(1):17-30.

Nguyen, P H; Hamm, P; Stock, G (2009). Nonequilibrium molecular dynamics simulation of photoinduced energy flow in peptides: theory meets experiment. In: Leitner, D M; Straub, J E. Proteins: energy, heat and signal flow. Boca Raton, FL, USA, 149-168. ISBN 978-1-4200-8703-1.

Garrett-Roe, S; Hamm, P (2009). What can we learn from three-dimensional infrared spectroscopy? Accounts of Chemical Research, 42(9):1412-1422.

Backus, E H G; Nguyen, P H; Botan, V; Moretto, A; Crisma, M; Toniolo, C; Zerbe, O; Stock, G; Hamm, P (2008). Structural flexibility of a helical peptide regulates vibrational energy transport properties. Journal of Physical Chemistry. B, 112(48):15487-15492.

Backus, E H G; Garrett-Roe, S; Hamm, P (2008). Phasing problem of heterodyne-detected two-dimensional infrared spectroscopy. Optics Letters, 33(22):2665-2667.

Botan, V; Hamm, P (2008). Intramolecular vibrational energy relaxation in nitrous acid (HONO). Journal of Chemical Physics, 129(16):164506.

Pfister, P; Ihalainen, J; Hamm, P; Kolano, C (2008). Synthesis, characterization and applicability of three isotope labeled azobenzene photoswitches. Organic & Biomolecular Chemistry, 6(19):3508-3517.

Botan, V; Hamm, P (2008). Temperature dependence of the IR driven cis-trans isomerization of nitrous acid (HONO). Journal of Chemical Physics, 129(11):114510.

Hamm, P; Tsironis, G P (2008). Barrier crossing to the small Holstein polaron regime. Physical Review B, 78(9):092301.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Botan, V; Hamm, P (2008). Rotational dynamics of nitrous acid (HONO) in Kr matrix. Journal of Chemical Physics, 129(4):044507.

Cervetto, V; Hamm, P; Helbing, J (2008). Transient 2D-IR spectroscopy of thiopeptide isomerization. Journal of Physical Chemistry. B, 112(28):8398-8405.

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Kozinski, M; Garrett-Roe, S; Hamm, P (2008). 2D-IR spectroscopy of the sulfhydryl band of cysteines in the hydrophobic core of proteins. Journal of Physical Chemistry. B, 112(25):7645-7650.

Hamm, P (2008). The infrared-driven cis-trans isomerization of nitrous acid HONO III: a mixed quantum–classical simulation. Chemical Physics, 347(1-3):503-513.

Garrett-Roe, S; Hamm, P (2008). Three-point frequency fluctuation correlation functions of the OH stretch in liquid water. Journal of Chemical Physics, 128(10):104507.

Hamm, P; Helbing , J; Bredenbeck, J (2008). Two-dimensional infrared spectroscopy of photoswitchable peptides. Annual Review of Physical Chemistry, 59:291-317.

Hamm, P (2008). Ultrafast peptide and protein dynamics by vibrational spectroscopy. In: Braun, M; Gilch, P; Zinth, W. Ultrashort laser pulses in biology and medicine. Berlin, 77-94. ISBN 978-3-540-73565-6 (P) 978-3-540-73566-3 (E).

Hamm, Peter

Donaldson, Paul M; Hamm, Peter (2013). Gold nanoparticle capping layers: structure, dynamics, and surface enhancement measured using 2D-IR spectroscopy. Angewandte Chemie (International ed. in English), 52(2):634-638.

Lee, Myung Won; Carr, Joshua K; Göllner, Michael; Hamm, Peter; Meuwly, Markus (2013). 2D IR spectra of cyanide in water investigated by molecular dynamics simulations. Journal of Chemical Physics, 139(5):054506.

Guttentag, Miguel; Rodenberg, Alexander; Bachmann, Cyril; Senn, Anna; Hamm, Peter; Alberto, Roger (2013). A highly stable polypyridyl-based cobalt catalyst for homo- and heterogeneous photocatalytic water reduction. Dalton Transactions, 42(2):334-337.

Hamm, Peter; Zewail, Ahmed H; Fleming, Graham R (2013). A tribute to Robin Hochstrasser. Chemical Physics, 422:1-7.

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Perakis, Fivos; Borek, Joanna A; Hamm, Peter (2013). Three-dimensional infrared spectroscopy of isotope-diluted ice Ih. Journal of Chemical Physics, 139(1):014501.

Shalit, Andrey; Perakis, Fivos; Hamm, Peter (2013). Two-dimensional infrared spectroscopy of isotope-diluted low density amorphous ice. Journal of Physical Chemistry B, 117(49):15512-15518.

Hamm, Peter; Stock, Gerhard (2013). Vibrational conical intersections in the water dimer. Molecular Physics, 111(14-15):2046-2056.

Donten, Mateusz L; Hamm, Peter (2013). pH-jump induced α-helix folding of poly-l-glutamic acid. Chemical Physics, 422:124-130.

Hamm, Peter; Stock, Gerhard (2012). Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation. Physical Review Letters, 109(17):173201.

Prada-Gracia, Diego; Shevchuk, Roman; Hamm, Peter; Rao, Francesco (2012). Towards a microscopic description of the free-energy landscape of water. Journal of Chemical Physics, 137(14):144504.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Erratum: “Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy” [J. Chem. Phys. 136, 224503 (2012)]. Journal of Chemical Physics, 137(6):069902.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy. Journal of Chemical Physics, 136(22):224503.

Donaldson, Paul M; Strzalka, Halina; Hamm, Peter (2012). High sensitivity transient infrared spectroscopy: a UV/Visible transient grating spectrometer with a heterodyne detected infrared probe. Optics Express, 20(12):12761-12770.

Hamm, Peter; Savolainen, Janne (2012). Two-dimensional-Raman-terahertz spectroscopy of water: Theory. Journal of Chemical Physics, 136(9):094516.

Bloem, Robbert; Koziol, Klemens; Waldauer, Steven A; Buchli, Brigitte; Walser, Reto; Samatanga, Brighton; Jelesarov, Ilian; Hamm, Peter (2012). Ligand Binding Studied by 2D IR Spectroscopy Using the Azidohomoalanine Label. Journal of Physical Chemistry B, 116(46):13705-13712.

Hamm, Peter; Savolainen, Janne; Ono, Junichi; Tanimura, Yoshitaka (2012). Note: Inverted time-ordering in two-dimensional-Raman-terahertz spectroscopy of water. Journal of Chemical Physics, 136(23):236101.

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Helbing, Jan; Devereux, Michael; Nienhaus, Karin; Nienhaus, G Ulrich; Hamm, Peter; Meuwly, Markus (2012). Temperature dependence of the heat diffusivity of proteins. Journal of Physical Chemistry A, 116(11):2620-2628.

Schade, Marco; Hamm, Peter (2012). Transition from IVR limited vibrational energy transport to bulk heat transport. Chemical Physics, 393(1):46-50.

Perakis, Fivos; Hamm, Peter (2012). Two-dimensional infrared spectroscopy of neat ice Ih. Physical Chemistry Chemical Physics (PCCP), 14(18):6250-6256.

Handschin, S

Reynolds, N P; Soragni, A; Rabe, M; Verdes, D; Liverani, E; Handschin, S; Riek, R; Seeger, S (2011). Mechanism of membrane interaction and disruption by α-synuclein. Journal of the American Chemical Society, 133(48):19366-19375.

Hassan, Shabir

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Havenith, R W A

Del Ben, M; Havenith, R W A; Broer, R; Stener, M (2011). Density functional study on the morphology and photoabsorption of CdSe nanoclusters. Journal of Physical Chemistry C, 115(34):16782-16796.

Hazemann, Jean-Louis

Pokrovski, Gleb S; Roux, Jacques; Ferlat, Guillaume; Jonchiere, Romain; Seitsonen, Ari P; Vuilleumier, Rodolphe; Hazemann, Jean-Louis (2013). Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics. Geochimica et Cosmochimica Acta, 106:501-523.

He, Y

He, Y; Seitsonen, A P; Over, H (2005). Irregular stacking sequence in the initial growth of ultrathin Rh films on Ru(0001). Physical Review. B, Condensed Matter and Materials Physics, 72(7):075432.

He, Y B

He, Y B; Seitsonen, A P; Over, H (2006). Ultrathin Rh films on Ru(0001): oxidation in confinement. Journal of Chemical Physics, 124(3):034706.

Heimgartner, H

Bregy, H; Heimgartner, H; Helbing, J (2009). A Time-resolved Spectroscopic Comparison of the Photoisomerization of Small beta-Turn-forming Thioxopeptides. Journal of Physical Chemistry. B, 113(6):1756-1762.

Cervetto, V; Pfister, R; Kolano, C; Bregy, A; Heimgartner, H; Helbing, J (2007). Coexistence of hydrogen-bonded loop and extended tetrapeptide conformations. Chemistry - A European Journal, 13(32):9004-9011.

Helbing, J

Helbing, J (2012). Spin state transitions upon visible and infrared excitation of ferric MbN3. Chemical Physics, 396:17-22.

Rehault, J; Zanirato, V; Olivucci, M; Helbing, J (2011). Linear dichroism amplification: Adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy. Journal of Chemical Physics, 134(12):124516.

Helbing, J; Hamm, P (2011). Compact implementation of Fourier transform two-dimensional IR spectroscopy without phase ambiguity. Journal of the Optical Society of America B, 28(1):171-178.

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Helbing, J; Bonmarin, M (2009). Time-Resolved Chiral Vibrational Spectroscopy. CHIMIA International Journal for Chemistry, 63(3):128-133.

Bregy, H; Heimgartner, H; Helbing, J (2009). A Time-resolved Spectroscopic Comparison of the Photoisomerization of Small beta-Turn-forming Thioxopeptides. Journal of Physical Chemistry. B, 113(6):1756-1762.

Bonmarin, M; Helbing, J (2009). Polarization control of ultrashort mid-IR laser pulses for transient vibrational circular dichroism measurements. Chirality, 21(1E):E298-E306.

Bonmarin, M; Helbing, J (2008). A picosecond time-resolved vibrational circular dichroism spectrometer. Optics Letters, 33(18):2086-2088.

Cervetto, V; Hamm, P; Helbing, J (2008). Transient 2D-IR spectroscopy of thiopeptide isomerization. Journal of Physical Chemistry. B, 112(28):8398-8405.

Cervetto, V; Pfister, R; Helbing, J (2008). Time-resolved infrared spectroscopy of thiopeptide isomerization and hydrogen-bond breaking. Journal of Physical Chemistry. B, 112(11):3540-3544.

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Cervetto, V; Pfister, R; Kolano, C; Bregy, A; Heimgartner, H; Helbing, J (2007). Coexistence of hydrogen-bonded loop and extended tetrapeptide conformations. Chemistry - A European Journal, 13(32):9004-9011.

Helbing, Jan

Rehault, Julien; Helbing, Jan (2013). Exploring the polarization degrees of freedom in collinear two-dimensional infrared spectroscopy. In: 18th International Conference on Ultrafast Phenomena, Ecole Polytechnique Fed Lausanne (EPFL), Lausanne, Switzerland, 8 July 2013 - 13 July 2013, 05003.

Thøgersen, Jan; Réhault, Julien; Odelius, Michael; Ogden, Tom; Jena, Naresh K; Jensen, Svend J Knak; Keiding, Søren R; Helbing, Jan (2013). Hydration dynamics of aqueous nitrate. Journal of Physical Chemistry B, 117(12):3376-3388.

Helbing, Jan; Devereux, Michael; Nienhaus, Karin; Nienhaus, G Ulrich; Hamm, Peter; Meuwly, Markus (2012). Temperature dependence of the heat diffusivity of proteins. Journal of Physical Chemistry A, 116(11):2620-2628.

Helbing , J

Helbing , J; Bonmarin, M (2010). Vibrational chiral spectroscopy with femtosecond laser pulses. EPJ Web of Conferences, 5:03004.

Hamm, P; Helbing , J; Bredenbeck, J (2008). Two-dimensional infrared spectroscopy of photoswitchable peptides. Annual Review of Physical Chemistry, 59:291-317.

Henning, P

Milikisiyants, S; Steiner, U E; Henning, P (2011). The excited triplet state of azoalkanes: electron spin polarization and magnetic field effects during triplet- sensitized photolysis of trans-azocumene in solution. Applied Magnetic Resonance, 41(2-4):155-173.

Hess, B A

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess, B A (2005). Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry - A European Journal, 11(2):574-583.

Reiher, M; Kirchner, B; Hutter, J; Sellmann, D; Hess, B A (2004). A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry - A European Journal, 10(18):4443-4453.

Hess, Franziska

Hess, Franziska; Farkas, Attila; Seitsonen, Ari P; Over, Herbert (2012). “First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110). Journal of Computational Chemistry, 33(7):757-766.

Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Hesske, H

Hesske, H; Urakawa, A; VandeVondele, J; Baiker, A (2010). Insight into fundamental, overtone, and combination IR bands of surface and bulk Ba(NO3)2 by ab initio molecular cynamics. Journal of Physical Chemistry. C, 114(35):15042-15048.

Heusler, A

Bittner, A M; Epple, M; Kuhnke, K; Houriet, R; Heusler, A; Vogel, H; Seitsonen, A P; Kern, K (2003). Conformations of an amino–amido–thiolate self-assembled layer on gold in air and in electrolytes. Journal of Electroanalytical Chemistry, 550-55:113-124.

Hille, A

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess, B A (2005). Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry - A European Journal, 11(2):574-583.

Hofmann, J P

Hofmann, J P; Zweidinger, S; Knapp, M; Seitsonen, A P; Schulte, K; Andersen, J N; Lundgren, E; Over, H (2010). Hydrogen-Promoted Chlorination of RuO2(110). Journal of Physical Chemistry C, 114(24):10901-10909.

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Hofmann, Jan Philipp

Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Holmstroem, E

Niklasson, A M N; Steneteg, P; Odell, A; Bock, N; Challacombe, M; Tymczak, C J; Holmstroem, E; Zheng, G; Weber, V (2009). Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. Journal of Chemical Physics, 130(21):214109.

Houriet, R

Bittner, A M; Epple, M; Kuhnke, K; Houriet, R; Heusler, A; Vogel, H; Seitsonen, A P; Kern, K (2003). Conformations of an amino–amido–thiolate self-assembled layer on gold in air and in electrolytes. Journal of Electroanalytical Chemistry, 550-55:113-124.

Huber, J R

Nonella, M; Suter, H U; Huber, J R (2010). An ab initio and dynamics study of the photodissociation of nitric acid HNO3. Chemical Physics Letters, 487(1-3):28-31.

Nonella, M; Suter, H U; Huber, J R (2010). Predissociation via conformational change: Photodissociation of N,N-dimethylnitrosamine in the S1 state. Journal of Physical Chemistry. A, 114(50):13011-13015.

Huber, J R (2008). A brief history of the Institute of Physical Chemistry at the University of Zurich: Written on the occasion of the 75th anniversary of the institute 1931-2006. CHIMIA International Journal for Chemistry, 62 (3):103-110.

Hutter, J

VandeVondele, J; Borštnik, U; Hutter, J (2012). Linear scaling self-consistent field calculations with millions of atoms in the condensed phase. Journal of Chemical Theory and Computation, 8(10):3565-3573.

Bonnet, M L; Iannuzzi, M; Sebastiani, D; Hutter, J (2012). Local disorder in lithium imide from density functional simulation and NMR spectroscopy. Journal of Physical Chemistry C, 116(35):18577-18583.

Ding, Y; Iannuzzi, M; Hutter, J (2012). Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh. Journal of Physics: Condensed Matter, 24(44):445002.

Iannuzzi, M; Hutter, J (2011). Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations. Surface Science, 605(15-16):1360-1368.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.

Satoh, H; Manabe, S; Ito, Y; Luethi, H P; Laino, T; Hutter, J (2011). Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society, 133(14):5610-5619.

Matyus, E; Hutter, J; Muller-Herold, U; Reiher, M (2011). Extracting elements of molecular structure from the all-particle wave function. Journal of Chemical Physics, 135(20):204302.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen. CHIMIA International Journal for Chemistry, 65(4):256-259.

Matyus, E; Hutter, J; Mueller-Herold, U; Reiher, M (2011). On the emergence of molecular structure. Physical Review A, 83(5):082512.

Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.

Schiffmann, F; VandeVondele, J; Hutter, J; Wirz, R; Urakawa, A; Baiker, A (2010). Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface. Journal of Physical Chemistry C, 114(18):8398-8404.

Schiffmann, F; VandeVondele, J; Hutter, J; Urakawa, A; Wirz, R; Baiker, A (2010). An atomistic picture of the regeneration process in dye sensitized solar cells. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 107(11):4830-4833.

Guidon, M; Hutter, J; VandeVondele, J (2010). Auxiliary density matrix methods for Hartree-Fock exchange calculations. Journal of Chemical Theory and Computation, 6(8):2348-2364.

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Mundy, C J; Kathmann, S M; Schenter, G K; Rousseau, R; VondeVondele, J; Hutter, J (2010). Toward an understanding of complex chemical systems. SciDAC Review, 17:10-21.

Paier, J; Diaconu, C V; Scuseria, G E; Guidon, M; VandeVondele, J; Hutter, J (2009). Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Physical Review B, 80(17):174114.

Guidon , M; VandeVondele, J; Hutter, J (2009). Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. Journal of Chemical Theory and Computation, 5(11):3010-3021.

Schmidt, J; VandeVondele, J; Kuo, I F W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J (2009). Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry. B, 113(35):11959-11964.

Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

Bruschi, M; Limacher, P A; Hutter, J; Luethi, H P (2009). A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems. Journal of Chemical Theory and Computation, 5(3):506-514.

Satoh, H; Hutter, J; Luethi, H P; Manabe, S; Ishii, K; Ito, Y (2009). Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups. European Journal of Organic Chemistry, 2009(8):1127-1131.

Marx, D; Hutter, J (2009). Ab initio molecular dynamics: basic theory and advanced methods. Cambridge. ISBN 978-0-521-89863-8.

Masson, F; Laino, T; Rothlisberger, U; Hutter, J (2008). A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase. ChemPhysChem, 10(2):400-410.

Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J (2008). Ab initio molecular dynamics using hybrid density functionals. Journal of Chemical Physics, 128(21):214104.

Todorova, T; Hünenberger, P H; Hutter, J (2008). Car-Parrinello molecular dynamics simulations of CaCl2 aqueous solutions. Journal of Chemical Theory and Computation, 4(5):779-789.

Weber, V; Hutter, J (2008). A smooth l1-norm sparseness function for orbital based linear scaling total energy minimization. Journal of Chemical Physics, 128(6):064107.

Schiffmann, F; Hutter, J; VandeVondele, J (2008). Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface. Journal of Physics: Condensed Matter, 20(6):064206.

Schmidt, J; Hutter, J; Spiess, H W; Sebastiani, D (2008). Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles. ChemPhysChem, 9(16):2313-2316.

Masson, F; Laino, T; Tavernelli, I; Rothlisberger, U; Hutter, J (2008). Computational study of Thymine dimer radical anion splitting in the self-repair process of duplex DNA. Journal of the American Chemical Society, 130(11):3443-3450.

Weber, V; VandeVondele, J; Hutter, J; Niklasson, A M N (2008). Direct energy functional minimization under orthogonality constraints. Journal of Chemical Physics, 128(8):084113.

Laino, T; Hutter, J (2008). Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]. Journal of Chemical Physics, 129(7):074102.

VandeVondele, J; Hutter, J (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. Journal of Chemical Physics, 127(11):114105.

Iannuzzi, M; Hutter, J (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method. Physical Chemistry Chemical Physics (PCCP), 9(13):1599-1610.

Urakawa, A; Iannuzzi, M; Hutter, J; Baiker, A (2007). Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics. Chemistry - A European Journal, 13(24):6828-6840.

Bakó, I; Hutter, J; Pálinkás, G (2006). Car-Parrinello molecular dynamics simulation of liquid formic acid. Journal of Physical Chemistry. A, 110(6):2188-2194.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

Kirchner, B; Seitsonen, A P; Hutter, J (2006). Ionic liquids from Car-Parrinello simulations, part I: Liquid AlCl3. Journal of Physical Chemistry. B, 110(23):11475-11480.

Todorova, T; Seitsonen, A P; Hutter, J; Kuo, I F W; Mundy, C J (2006). Molecular dynamics simulation of liquid water: Hybrid density functionals. Journal of Physical Chemistry. B, 110(8):3685-3691.

Hutter, J; Curioni, A (2005). Car-Parrinello molecular dynamics on massively parallel computers. ChemPhysChem, 6(9):1788-1793.

Hutter, J; Curioni, A (2005). Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code. Parallel Computing, 31(1):1-17.

Tabacchi, G; Hutter, J; Mundy, C J (2005). A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations. Journal of Chemical Physics, 123(7):074108.

Hutter, J; Iannuzzi, M (2005). CPMD: Car-Parrinello molecular dynamics. Zeitschrift für Kristallographie, 220(5/6/20):549-551.

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess, B A (2005). Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry - A European Journal, 11(2):574-583.

Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

Sulpizi, M; Rohrig, UF; Hutter, J; Röthlisberger, U (2005). Optical properties of molecules in solution via hybrid TDDFT/MM simulations. International Journal of Quantum Chemistry, 101(6):671-682.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Reiher, M; Kirchner, B; Hutter, J; Sellmann, D; Hess, B A (2004). A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry - A European Journal, 10(18):4443-4453.

Bernasconi, L; Sprik, M; Hutter, J (2004). Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems. Chemical Physics Letters, 394(1-3):141-146.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Gleich, D; Hutter, J (2004). Computational approaches to activity in rhodium-catalysed hydroformylation. Chemistry - A European Journal, 10(10):2435-2444.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Kirchner, B; Hutter, J (2004). Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture. Journal of Chemical Physics, 121(11):5133-5142.

Odelius, M; Kirchner, B; Hutter, J (2004). s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations. Journal of Physical Chemistry. A, 108(11):2044-2052.

Bernasconi, L; Sprik, M; Hutter, J (2003). Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems. Journal of Chemical Physics, 119(23):12417.

Odelius, M; Laikov, D; Hutter, J (2003). Excited state geometries within time-dependent and restricted open-shell density functional theories. Journal of Molecular Structure THEOCHEM, 630(1-3):163-175.

Sulpizi, M; Carloni, P; Hutter, J; Röthlisberger, U (2003). A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution. Physical Chemistry Chemical Physics (PCCP), 5(21):4798-4805.

VandeVondle, J; Hutter, J (2003). An efficient orbital transformation method for electronic structure calculations. Journal of Chemical Physics, 118(10):4365-4369.

Hutter, J (2003). Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework. Journal of Chemical Physics, 118(9):3928.

Röhrig, UF; Frank, I; Hutter, J; Laio, A; VandeVondele, J; Röthlisberger, U (2003). QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water. ChemPhysChem, 4(11):1117-1182.

Kirchner, B; Hutter, J (2002). The structure of a DMSO–water mixture from Car–Parrinello simulations. Chemical Physics Letters, 364(5-6):497-502.

Bakó, I; Hutter, J; Pálinkás, G (2002). Car–Parrinello molecular dynamics simulation of the hydrated calcium ion. Journal of Chemical Physics, 117(21):9838-9843.

Tabacchi, G; Mundy, C J; Hutter, J; Parrinello, M (2002). Classical polarizable force fields parametrized from ab initio calculations. Journal of Chemical Physics, 117(4):1416-1433.

Dellago, C; Geissler, PL; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Rovira, C; Kunc, K; Hutter, J; Parrinello, M (2001). Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin. Inorganic Chemistry, 40(1):11-17.

Hutter, Jueg

Del Ben, Mauro; Hutter, Jueg; VandeVondele, Joost (2012). Second-order moller-plesset perturbation theory in the condensed phase: an efficient and massively parallel gaussian and plane waves approach. Journal of Chemical Theory and Computation, 8(11):4177-4188.

Hutter, Juerg

Del Ben, Mauro; Schoenherr, Mandes; Hutter, Juerg; VandeVondele, Joost (2013). Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory. Journal of Physical Chemistry Letters, 4(21):3753-3759.

Hahn, Konstanze R; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4):1701-1711.

Khaliullin, Rustam Z; VandeVondele, Joost; Hutter, Juerg (2013). Efficient Linear-Scaling Density Functional Theory for Molecular Systems. Journal of Chemical Theory and Computation, 9(10):4421-4427.

Del Ben, Mauro; Hutter, Juerg; VandeVondele, Joost (2013). Electron correlation in the condensed phase from a resolution of identity approach based on the gaussian and plane waves scheme. Journal of Chemical Theory and Computation, 9(6):2654-2671.

Tran, Fabien; Hutter, Juerg (2013). Erratum: Nonlocal van der Waals functionals: The case of rare-gas dimers and solids (vol 138, 204103, 2013). Journal of Chemical Physics, 139(3):039903.

Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

Tran, Fabien; Hutter, Juerg (2013). Nonlocal van der Waals functionals: The case of rare-gas dimers and solids. Journal of Chemical Physics, 139(3):204103.

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.

Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory. Nanoscale, 5(12):5589-5595.

Hutter, Juerg (2012). Car-Parrinello molecular dynamics. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(4):604-612.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Kirchner, Barbara; di Dio, Philipp J; Hutter, Juerg (2012). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B; Vrabec, J. Multiscale molecular methods in applied chemistry. Springer, 109-153. ISBN 978-3-642-24967-9.

Hutter, Jürg

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Varkey, Elizabeth C; Hutter, Jürg; Limacher, Peter A; Lüthi, Hans P (2013). Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations. Journal of Organic Chemistry, 78(24):12681-12689.

Hünenberger, P H

Todorova, T; Hünenberger, P H; Hutter, J (2008). Car-Parrinello molecular dynamics simulations of CaCl2 aqueous solutions. Journal of Chemical Theory and Computation, 4(5):779-789.

Iannuzzi, M

Bonnet, M L; Iannuzzi, M; Sebastiani, D; Hutter, J (2012). Local disorder in lithium imide from density functional simulation and NMR spectroscopy. Journal of Physical Chemistry C, 116(35):18577-18583.

Ding, Y; Iannuzzi, M; Hutter, J (2012). Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh. Journal of Physics: Condensed Matter, 24(44):445002.

Iannuzzi, M; Hutter, J (2011). Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations. Surface Science, 605(15-16):1360-1368.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen. CHIMIA International Journal for Chemistry, 65(4):256-259.

Santarossa, G; Vargas, A; Iannuzzi, M; Baiker, A (2010). Free energy surface of two- and three-dimensional transitions of Au 12 nanoclusters obtained by ab initio metadynamics. Physical Review B, 81(17):174205.

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Vargas, A; Santarossa, G; Iannuzzi, M; Baiker, A (2009). Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics. Physical Review. B, Condensed Matter and Materials Physics, 80(19):195421.

Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

Iannuzzi, M; Hutter, J (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method. Physical Chemistry Chemical Physics (PCCP), 9(13):1599-1610.

Urakawa, A; Iannuzzi, M; Hutter, J; Baiker, A (2007). Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics. Chemistry - A European Journal, 13(24):6828-6840.

Iannuzzi, M (2006). Proton transfer in imidazole-based molecular crystals. Journal of Chemical Physics, 124(20):204710.

Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.

Hutter, J; Iannuzzi, M (2005). CPMD: Car-Parrinello molecular dynamics. Zeitschrift für Kristallographie, 220(5/6/20):549-551.

Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.

Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.

Iannuzzi, Marcella

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Totti, Federico; Rajaraman, Gopalan; Iannuzzi, Marcella; Sessoli, Roberta (2013). Computational studies on SAMs of {Mn-6} SMMs on Au(111): Do properties change upon grafting? Journal of Physical Chemistry C, 117(14):7186-7190.

Hahn, Konstanze R; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4):1701-1711.

Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.

Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory. Nanoscale, 5(12):5589-5595.

Valles-Pardo, Jose Luis; Guijt, Marieke C; Iannuzzi, Marcella; Joya, Khurram S; de Groot, Huub J M; Buda, Francesco (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1):140-146.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Ihalainen, J

Pfister, P; Ihalainen, J; Hamm, P; Kolano, C (2008). Synthesis, characterization and applicability of three isotope labeled azobenzene photoswitches. Organic & Biomolecular Chemistry, 6(19):3508-3517.

Ihalainen, J A

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Paoli, B; Seeber, M; Backus, E H; Ihalainen, J A; Hamm, P; Caflisch, A (2009). Bulky Side Chains and Non-native Salt Bridges Slow down the Folding of a Cross-Linked Helical Peptide: A Combined Molecular Dynamics and Time-Resolved Infrared Spectroscopy Study. Journal of Physical Chemistry. B, 113(13):4435-4442.

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Ishihara, Kazuhiko

Fukazawa, Kyoko; Li, Qiang; Seeger, Stefan; Ishihara, Kazuhiko (2013). Direct observation of selective protein capturing on molecular imprinting substrates. Biosensors & Bioelectronics, 40(1):96-101.

Ishii, K

Satoh, H; Hutter, J; Luethi, H P; Manabe, S; Ishii, K; Ito, Y (2009). Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups. European Journal of Organic Chemistry, 2009(8):1127-1131.

Ito, S

Morscher, M; Seitsonen, A; Ito, S; Takagi, H; Dragoe, N; Greber, T (2010). Strong 3p-T1u hybridization in Ar@C60. Physical Review. A, Atomic, Molecular and Optical Physics, 82(5):051201.

Ito, Y

Satoh, H; Manabe, S; Ito, Y; Luethi, H P; Laino, T; Hutter, J (2011). Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society, 133(14):5610-5619.

Satoh, H; Hutter, J; Luethi, H P; Manabe, S; Ishii, K; Ito, Y (2009). Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups. European Journal of Organic Chemistry, 2009(8):1127-1131.

Jaafar, R

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Jansen, A P J

Trinh, TT; Jansen, A P J; van Santen, R A; VandeVondele, J; Meijer, E J (2009). Effect of Counter Ions on the Silica Oligomerization Reaction. ChemPhysChem, 10(11):1775-1782.

Jelesarov, Ilian

Bloem, Robbert; Koziol, Klemens; Waldauer, Steven A; Buchli, Brigitte; Walser, Reto; Samatanga, Brighton; Jelesarov, Ilian; Hamm, Peter (2012). Ligand Binding Studied by 2D IR Spectroscopy Using the Azidohomoalanine Label. Journal of Physical Chemistry B, 116(46):13705-13712.

Jena, Naresh K

Thøgersen, Jan; Réhault, Julien; Odelius, Michael; Ogden, Tom; Jena, Naresh K; Jensen, Svend J Knak; Keiding, Søren R; Helbing, Jan (2013). Hydration dynamics of aqueous nitrate. Journal of Physical Chemistry B, 117(12):3376-3388.

Jensen, Svend J Knak

Thøgersen, Jan; Réhault, Julien; Odelius, Michael; Ogden, Tom; Jena, Naresh K; Jensen, Svend J Knak; Keiding, Søren R; Helbing, Jan (2013). Hydration dynamics of aqueous nitrate. Journal of Physical Chemistry B, 117(12):3376-3388.

Jergen, C

Seeger, S; Locker, A; Jergen, C (2011). Working capital management in the Swiss chemical industry. Journal of Business Chemistry, 8(2):87-98.

Jonchiere, R

Jonchiere, R; Seitsonen, A P; Ferlat, G; Saitta, A M; Vuilleumier, R (2011). Van der Waals effects in ab initio water at ambient and supercritical conditions. Journal of Chemical Physics, 135(15):154503.

Jonchiere, Romain

Pokrovski, Gleb S; Roux, Jacques; Ferlat, Guillaume; Jonchiere, Romain; Seitsonen, Ari P; Vuilleumier, Rodolphe; Hazemann, Jean-Louis (2013). Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics. Geochimica et Cosmochimica Acta, 106:501-523.

Joshi, Sushobhan

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Vijayaraghavan, Saranyan; Ecija, David; Auwaerter, Willi; Joshi, Sushobhan; Seufert, Knud; Seitsonen, Ari P; Tashiro, Kentaro; Barth, Johannes V (2012). Selective Supramolecular Fullerene-Porphyrin Interactions and Switching in Surface-Confined C-60-Ce(TPP)(2) Dyads. Nano letters, 12(8):4077-4083.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Joya, Khurram S

Valles-Pardo, Jose Luis; Guijt, Marieke C; Iannuzzi, Marcella; Joya, Khurram S; de Groot, Huub J M; Buda, Francesco (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1):140-146.

Jungwirth, P

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Marsalek, O; Frigato, T; VandeVondele, J; Bradforth, S E; Schmidt, B; Schutte, C; Jungwirth, P (2010). Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry. B, 114(2):915-920.

Frigato, T; VandeVondele, J; Schmidt, B; Schuette, C; Jungwirth, P (2008). Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state. Journal of Physical Chemistry. A, 112(27):6125-6133.

Pieniazek, P A; VandeVondele, J; Jungwirth, P; Krylov, A I; Bradforth, S E (2008). Electronic structure of the water dimer cation. Journal of Physical Chemistry. A, 112(27):6159-6170.

Jungwirth, Pavel

Marsalek, Ondrej; Uhlig, Frank; Vandevondele, Joost; Jungwirth, Pavel (2012). Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics. Accounts of Chemical Research, 45(1):23-32.

Kalichava, Irakli

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Kara, Abdelkader

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). Corrigendum to: A review on silicene - New candidate for electronics. Surface Science Reports, 67(5):141.

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). A review on silicene - New candidate for electronics. Surface Science Reports, 67(1):1-18.

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Katainen, J

Pussi, K; Lindroos, M; Katainen, J; Habermehl-Cwirzen, K; Lahtinen, J; Seitsonen, A P (2004). The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study. Surface Science, 572(1):1-10.

Kathmann, S M

Mundy, C J; Kathmann, S M; Schenter, G K; Rousseau, R; VondeVondele, J; Hutter, J (2010). Toward an understanding of complex chemical systems. SciDAC Review, 17:10-21.

Keiding, Søren R

Thøgersen, Jan; Réhault, Julien; Odelius, Michael; Ogden, Tom; Jena, Naresh K; Jensen, Svend J Knak; Keiding, Søren R; Helbing, Jan (2013). Hydration dynamics of aqueous nitrate. Journal of Physical Chemistry B, 117(12):3376-3388.

Kepcija, Nenad

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Kern, K

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Clair, S; Pons, S; Seitsonen, A P; Brune, H; Kern, K; Barth, J V (2004). STM study of terephthalic acid self-assembly on Au(111): Hydrogen-bonded sheets on an inhomogeneous substrate. Journal of Physical Chemistry. B, 108(38):14585-14590.

Bittner, A M; Epple, M; Kuhnke, K; Houriet, R; Heusler, A; Vogel, H; Seitsonen, A P; Kern, K (2003). Conformations of an amino–amido–thiolate self-assembled layer on gold in air and in electrolytes. Journal of Electroanalytical Chemistry, 550-55:113-124.

Khaliullin, Rustam Z

Khaliullin, Rustam Z; VandeVondele, Joost; Hutter, Juerg (2013). Efficient Linear-Scaling Density Functional Theory for Molecular Systems. Journal of Chemical Theory and Computation, 9(10):4421-4427.

Doemer, Manuel; Spura, Thomas; Khaliullin, Rustam Z; Kuehne, Thomas D (2013). Tetraedrisch, wenn flüssig. Nachrichten aus der Chemie, 61(12):1203-1206.

Eshet, Hagai; Khaliullin, Rustam Z; Kuehne, Thomas D; Behler, Joerg; Parrinello, Michele (2012). Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure. Physical Review Letters, 108(11):115701.

Kim, Y D

Knapp, M; Seitsonen, A P; Kim, Y D; Over, H (2004). Catalytic activity of the RuO2(100) surface in the oxidation of CO. Journal of Physical Chemistry. B, 108(38):14392-14397.

Kirchner, B

Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

Kirchner, B; Seitsonen, A P; Hutter, J (2006). Ionic liquids from Car-Parrinello simulations, part I: Liquid AlCl3. Journal of Physical Chemistry. B, 110(23):11475-11480.

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess, B A (2005). Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry - A European Journal, 11(2):574-583.

Reiher, M; Kirchner, B; Hutter, J; Sellmann, D; Hess, B A (2004). A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry - A European Journal, 10(18):4443-4453.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Kirchner, B; Hutter, J (2004). Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture. Journal of Chemical Physics, 121(11):5133-5142.

Odelius, M; Kirchner, B; Hutter, J (2004). s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations. Journal of Physical Chemistry. A, 108(11):2044-2052.

Reiher, M; Kirchner, B (2003). A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations. Journal of Physical Chemistry. A, 107(20):4141-4146.

Kirchner, B; Hutter, J (2002). The structure of a DMSO–water mixture from Car–Parrinello simulations. Chemical Physics Letters, 364(5-6):497-502.

Reiher, M; Kirchner, B (2002). A C2v-Symmetric Barbaralane. Angewandte Chemie International Edition, 41(18):3429-3433.

Kirchner, B; Reiher, M (2002). The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters. Journal of the American Chemical Society, 124(21):6206-6215.

Kirchner, Barbara

Pensado, Alfonso S; Brehm, Martin; Thar, Jens; Seitsonen, Ari P; Kirchner, Barbara (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate. ChemPhysChem, 13(7, SI):1845-1853.

Salanne, Mathieu; Siqueira, Leonardo J A; Seitsonen, Ari P; Madden, Paul A; Kirchner, Barbara (2012). From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems. Faraday Discussions, 154:171-188.

Kirchner, Barbara; di Dio, Philipp J; Hutter, Juerg (2012). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B; Vrabec, J. Multiscale molecular methods in applied chemistry. Springer, 109-153. ISBN 978-3-642-24967-9.

Klappenberger, F

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Klappenberger, Florian

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Arras, Emmanuel; Seitsonen, Ari Paavo; Klappenberger, Florian; Barth, Johannes V (2012). Nature of the attractive interaction between proton acceptors and organic ring systems. Physical Chemistry Chemical Physics (PCCP), 14(46):15995-16001.

Kläsi, Felix

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Erratum: “Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy” [J. Chem. Phys. 136, 224503 (2012)]. Journal of Chemical Physics, 137(6):069902.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy. Journal of Chemical Physics, 136(22):224503.

Klein, M L

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Klyatskaya, Svetlana

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Knapp, M

Hofmann, J P; Zweidinger, S; Knapp, M; Seitsonen, A P; Schulte, K; Andersen, J N; Lundgren, E; Over, H (2010). Hydrogen-Promoted Chlorination of RuO2(110). Journal of Physical Chemistry C, 114(24):10901-10909.

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Knapp, M; Crihan, D; Seitsonen, A P; Over, H (2005). Hydrogen transfer reaction on the surface of an oxide catalyst. Journal of the American Chemical Society, 127(10):3236-3237.

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Over, H; Knapp, M; Lundgren, E; Seitsonen, A P; Schmid, M; Varga, P (2004). Visualization of atomic processes on ruthenium dioxide using scanning tunneling microscopy. ChemPhysChem, 5(2):167-174.

Knapp, M; Seitsonen, A P; Kim, Y D; Over, H (2004). Catalytic activity of the RuO2(100) surface in the oxidation of CO. Journal of Physical Chemistry. B, 108(38):14392-14397.

Kochman, Michal A

Kochman, Michal A; Bil, Andrzej; Morrison, Carole A (2013). Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline. Physical Chemistry Chemical Physics (PCCP), 15(26):10803-10816.

Koitz, Ralph

Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory. Nanoscale, 5(12):5589-5595.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Kolano, C

Probst, B; Kolano, C; Hamm, P; Alberto, R (2009). An efficient homogeneous intermolecular rhenium based photocatalytic system for the production of H2. Inorganic Chemistry, 48(5):1836-1843.

Pfister, P; Ihalainen, J; Hamm, P; Kolano, C (2008). Synthesis, characterization and applicability of three isotope labeled azobenzene photoswitches. Organic & Biomolecular Chemistry, 6(19):3508-3517.

Cervetto, V; Pfister, R; Kolano, C; Bregy, A; Heimgartner, H; Helbing, J (2007). Coexistence of hydrogen-bonded loop and extended tetrapeptide conformations. Chemistry - A European Journal, 13(32):9004-9011.

Koller, David

Koller, David; Blaha, Peter; Tran, Fabien (2013). Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter. Journal of Physics: Condensed Matter, 25(43):435503.

Kontic, Roman

Meseck, Georg R; Kontic, Roman; Patzke, Greta R; Seeger, Stefan (2012). Photocatalytic composites of silicone nanofilaments and TiO2Nanoparticles. Advanced Functional Materials, 22(21):4433-4438.

Kopelent, René

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Kozinski, M

Kozinski, M; Garrett-Roe, S; Hamm, P (2008). 2D-IR spectroscopy of the sulfhydryl band of cysteines in the hydrophobic core of proteins. Journal of Physical Chemistry. B, 112(25):7645-7650.

Koziol, Klemens

Bloem, Robbert; Koziol, Klemens; Waldauer, Steven A; Buchli, Brigitte; Walser, Reto; Samatanga, Brighton; Jelesarov, Ilian; Hamm, Peter (2012). Ligand Binding Studied by 2D IR Spectroscopy Using the Azidohomoalanine Label. Journal of Physical Chemistry B, 116(46):13705-13712.

Krack, M

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Krause, Philipp P T

Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Krenner, Wolfgang

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Krisch, Michael

Bryk, Taras; De Panfilis, Simone; Gorelli, Federico A; Gregoryanz, Eugene; Krisch, Michael; Ruocco, Giancarlo; Santoro, Mario; Scopigno, Tullio; Seitsonen, Ari P (2013). Dynamical crossover at the liquid-liquid transformation of a compressed molten alkalI metal. Physical Review Letters, 111(7):077801.

Krishnan, Madhavi

Krishnan, Madhavi (2013). Electrostatic free energy for a confined nanoscale object in a fluid. Journal of Chemical Physics, 138:114906.

Mojarad, Nassiredin; Sandoghdar, Vahid; Krishnan, Madhavi (2013). Measuring three-dimensional interaction potentials using optical interference. Optics Express, 21(8):9377-9389.

Celebrano, Michele; Rosman, Christina; Sönnichsen, Carsten; Krishnan, Madhavi (2012). Angular trapping of anisometric nano-objects in a fluid. Nano letters, 12(11):5791-5796.

Mojarad, Nassiredin; Krishnan, Madhavi (2012). Measuring the size and charge of single nanoscale objects in solution using an electrostatic fluidic trap. Nature Nanotechnology, 7(7):448-452.

Krylov, A I

Pieniazek, P A; VandeVondele, J; Jungwirth, P; Krylov, A I; Bradforth, S E (2008). Electronic structure of the water dimer cation. Journal of Physical Chemistry. A, 112(27):6159-6170.

Kuehne, Thomas D

Doemer, Manuel; Spura, Thomas; Khaliullin, Rustam Z; Kuehne, Thomas D (2013). Tetraedrisch, wenn flüssig. Nachrichten aus der Chemie, 61(12):1203-1206.

Eshet, Hagai; Khaliullin, Rustam Z; Kuehne, Thomas D; Behler, Joerg; Parrinello, Michele (2012). Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure. Physical Review Letters, 108(11):115701.

Kuhnke, K

Bittner, A M; Epple, M; Kuhnke, K; Houriet, R; Heusler, A; Vogel, H; Seitsonen, A P; Kern, K (2003). Conformations of an amino–amido–thiolate self-assembled layer on gold in air and in electrolytes. Journal of Electroanalytical Chemistry, 550-55:113-124.

Kunc, K

Rovira, C; Kunc, K; Hutter, J; Parrinello, M (2001). Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin. Inorganic Chemistry, 40(1):11-17.

Kuo, I F W

Schmidt, J; VandeVondele, J; Kuo, I F W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J (2009). Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry. B, 113(35):11959-11964.

Laino, T; Donadio, D; Kuo, I F W (2007). Migration of positively charged defects in alpha-quartz. Physical Review. B, Condensed Matter and Materials Physics, 76(19):195210.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

Todorova, T; Seitsonen, A P; Hutter, J; Kuo, I F W; Mundy, C J (2006). Molecular dynamics simulation of liquid water: Hybrid density functionals. Journal of Physical Chemistry. B, 110(8):3685-3691.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Lahtinen, J

Pussi, K; Lindroos, M; Katainen, J; Habermehl-Cwirzen, K; Lahtinen, J; Seitsonen, A P (2004). The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study. Surface Science, 572(1):1-10.

Laikov, D

Odelius, M; Laikov, D; Hutter, J (2003). Excited state geometries within time-dependent and restricted open-shell density functional theories. Journal of Molecular Structure THEOCHEM, 630(1-3):163-175.

Laino, T

Satoh, H; Manabe, S; Ito, Y; Luethi, H P; Laino, T; Hutter, J (2011). Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society, 133(14):5610-5619.

Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.

Bellucci, L; Laino, T; Tafi, A; Botta, M (2010). Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase. Journal of Chemical Theory and Computation, 6(4):1145-1156.

Masson, F; Laino, T; Rothlisberger, U; Hutter, J (2008). A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase. ChemPhysChem, 10(2):400-410.

Masson, F; Laino, T; Tavernelli, I; Rothlisberger, U; Hutter, J (2008). Computational study of Thymine dimer radical anion splitting in the self-repair process of duplex DNA. Journal of the American Chemical Society, 130(11):3443-3450.

Laino, T; Hutter, J (2008). Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]. Journal of Chemical Physics, 129(7):074102.

Laino, T; Donadio, D; Kuo, I F W (2007). Migration of positively charged defects in alpha-quartz. Physical Review. B, Condensed Matter and Materials Physics, 76(19):195210.

Laio, A

Röhrig, UF; Frank, I; Hutter, J; Laio, A; VandeVondele, J; Röthlisberger, U (2003). QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water. ChemPhysChem, 4(11):1117-1182.

Lalmi, Boubekeur

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Laskowski, Robert

Laskowski, Robert; Blaha, Peter; Tran, Fabien (2013). Assessment of DFT functionals with NMR chemical shifts. Physical Review B, 87(19):195130.

Lazzeri, M

Seitsonen, A P; Saitta, A M; Wassmann, T; Lazzeri, M; Mauri, F (2010). Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia. Physical Review B, 82(11):115425.

Lazzeri, Michele

Ferlat, Guillaume; Seitsonen, Ari Paavo; Lazzeri, Michele; Mauri, Francesco (2012). Hidden polymorphs drive vitrification in B2O3. Nature Materials, 11(11):925-929.

Leake, Steven J

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Lee, Myung Won

Lee, Myung Won; Carr, Joshua K; Göllner, Michael; Hamm, Peter; Meuwly, Markus (2013). 2D IR spectra of cyanide in water investigated by molecular dynamics simulations. Journal of Chemical Physics, 139(5):054506.

Leenders, E J M

Leenders, E J M; VandeVondele, J; Bolhuis, P G; Meijer, E J (2007). Solvation of p-coumaric acid in water. Journal of Physical Chemistry. B, 111(48):13591-13599.

Leonard, J

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Li, G

Li, G; Seeger, S (2010). Autofluorescence detection in analytical chemistry and biochemistry. Applied Spectroscopy Reviews, 45(1):12-43.

Li, Geng

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Li, Q

Li, Q; Seeger, S (2011). Multidonor Deep-UV FRET study of Protein–Ligand binding and its potential to obtain structure information. Journal of Physical Chemistry B, 115(46):13643-13649.

Li, Q; Seeger, S (2009). Deep UV sensing of the interaction of porphyrin with bovine serum albumin protein. Sensors and Actuators B: Chemical, 139(1):118-124.

Li, Qiang

Fukazawa, Kyoko; Li, Qiang; Seeger, Stefan; Ishihara, Kazuhiko (2013). Direct observation of selective protein capturing on molecular imprinting substrates. Biosensors & Bioelectronics, 40(1):96-101.

Limacher, P A

Bruschi, M; Limacher, P A; Hutter, J; Luethi, H P (2009). A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems. Journal of Chemical Theory and Computation, 5(3):506-514.

Limacher, Peter A

Varkey, Elizabeth C; Hutter, Jürg; Limacher, Peter A; Lüthi, Hans P (2013). Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations. Journal of Organic Chemistry, 78(24):12681-12689.

Lin, I-Chun

Lin, I-Chun; Seitsonen, Ari P; Tavernelli, Ivano; Rothlisberger, Ursula (2012). Structure and dynamics of liquid water from ab initio molecular dynamics-comparison of BLYP, PBE, and revPBE density functionals with and without van der Waals corrections. Journal of Chemical Theory and Computation, 8(10):3902-3910.

Lindroos, M

Pussi, K; Lindroos, M; Katainen, J; Habermehl-Cwirzen, K; Lahtinen, J; Seitsonen, A P (2004). The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study. Surface Science, 572(1):1-10.

Liverani, E

Reynolds, N P; Soragni, A; Rabe, M; Verdes, D; Liverani, E; Handschin, S; Riek, R; Seeger, S (2011). Mechanism of membrane interaction and disruption by α-synuclein. Journal of the American Chemical Society, 133(48):19366-19375.

Liverani, Ennio

Rabe, Michael; Soragni, Alice; Reynolds, Nicholas P; Verdes, Dorinel; Liverani, Ennio; Riek, Roland; Seeger, Stefan (2013). On-surface aggregation of α-Synuclein at nanomolar concentrations results in two distinct growth mechanisms. ACS Chemical Neuroscience, 4(3):408-417.

Locker, A

Seeger, S; Locker, A; Jergen, C (2011). Working capital management in the Swiss chemical industry. Journal of Business Chemistry, 8(2):87-98.

Loffler, E

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Luber, Sandra

Luber, Sandra (2013). Solvent effects in calculated vibrational raman optical activity spectra of alpha-Helices. Journal of Physical Chemistry. A, 117(13):2760-2770.

Luethi, H P

Satoh, H; Manabe, S; Ito, Y; Luethi, H P; Laino, T; Hutter, J (2011). Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society, 133(14):5610-5619.

Bruschi, M; Limacher, P A; Hutter, J; Luethi, H P (2009). A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems. Journal of Chemical Theory and Computation, 5(3):506-514.

Satoh, H; Hutter, J; Luethi, H P; Manabe, S; Ishii, K; Ito, Y (2009). Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups. European Journal of Organic Chemistry, 2009(8):1127-1131.

Luinstra, G A

Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.

Lundgren, E

Hofmann, J P; Zweidinger, S; Knapp, M; Seitsonen, A P; Schulte, K; Andersen, J N; Lundgren, E; Over, H (2010). Hydrogen-Promoted Chlorination of RuO2(110). Journal of Physical Chemistry C, 114(24):10901-10909.

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Over, H; Knapp, M; Lundgren, E; Seitsonen, A P; Schmid, M; Varga, P (2004). Visualization of atomic processes on ruthenium dioxide using scanning tunneling microscopy. ChemPhysChem, 5(2):167-174.

Léonard, J

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Lüthi, Hans P

Varkey, Elizabeth C; Hutter, Jürg; Limacher, Peter A; Lüthi, Hans P (2013). Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations. Journal of Organic Chemistry, 78(24):12681-12689.

Ma, H

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Ma, Haifeng

Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Madden, Paul A

Salanne, Mathieu; Siqueira, Leonardo J A; Seitsonen, Ari P; Madden, Paul A; Kirchner, Barbara (2012). From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems. Faraday Discussions, 154:171-188.

Makoudi, Younes

Makoudi, Younes; Arras, Emmanuel; Kepcija, Nenad; Krenner, Wolfgang; Klyatskaya, Svetlana; Klappenberger, Florian; Ruben, Mario; Seitsonen, Ari Paavo; Barth, Johannes V (2012). Hierarchically organized bimolecular ladder network exhibiting guided one-dimensional diffusion. ACS nano, 6(1):549-556.

Manabe, S

Satoh, H; Manabe, S; Ito, Y; Luethi, H P; Laino, T; Hutter, J (2011). Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society, 133(14):5610-5619.

Satoh, H; Hutter, J; Luethi, H P; Manabe, S; Ishii, K; Ito, Y (2009). Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups. European Journal of Organic Chemistry, 2009(8):1127-1131.

Marsalek, O

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Marsalek, O; Frigato, T; VandeVondele, J; Bradforth, S E; Schmidt, B; Schutte, C; Jungwirth, P (2010). Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry. B, 114(2):915-920.

Marsalek, Ondrej

Marsalek, Ondrej; Uhlig, Frank; Vandevondele, Joost; Jungwirth, Pavel (2012). Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics. Accounts of Chemical Research, 45(1):23-32.

Martin, E

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Marx, D

Marx, D; Hutter, J (2009). Ab initio molecular dynamics: basic theory and advanced methods. Cambridge. ISBN 978-0-521-89863-8.

Masson, F

Masson, F; Laino, T; Rothlisberger, U; Hutter, J (2008). A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase. ChemPhysChem, 10(2):400-410.

Masson, F; Laino, T; Tavernelli, I; Rothlisberger, U; Hutter, J (2008). Computational study of Thymine dimer radical anion splitting in the self-repair process of duplex DNA. Journal of the American Chemical Society, 130(11):3443-3450.

Mathias, Gerald

VandeVondele, Joost; Troester, Philipp; Tavan, Paul; Mathias, Gerald (2012). Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics. Journal of Physical Chemistry. A, 116(10):2466-2474.

Matyus, E

Matyus, E; Hutter, J; Muller-Herold, U; Reiher, M (2011). Extracting elements of molecular structure from the all-particle wave function. Journal of Chemical Physics, 135(20):204302.

Matyus, E; Hutter, J; Mueller-Herold, U; Reiher, M (2011). On the emergence of molecular structure. Physical Review A, 83(5):082512.

Mauri, F

Seitsonen, A P; Saitta, A M; Wassmann, T; Lazzeri, M; Mauri, F (2010). Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia. Physical Review B, 82(11):115425.

Mauri, Francesco

Ferlat, Guillaume; Seitsonen, Ari Paavo; Lazzeri, Michele; Mauri, Francesco (2012). Hidden polymorphs drive vitrification in B2O3. Nature Materials, 11(11):925-929.

Mayer, I

Bako, I; Stirling, A; Seitsonen, A P; Mayer, I (2013). Extracting chemical information from plane wave calculations by a 3D `fuzzy atoms' analysis. Chemical Physics Letters, 563:97-101.

Mayne, Andrew

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

McGrath, M J

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

McMurry, P H

Anderson, K E; Siepmann , J I; McMurry, P H; VandeVondele, J (2008). Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters. Journal of the American Chemical Society, 130(43):14144-14147.

Meijer, E J

Trinh, TT; Jansen, A P J; van Santen, R A; VandeVondele, J; Meijer, E J (2009). Effect of Counter Ions on the Silica Oligomerization Reaction. ChemPhysChem, 10(11):1775-1782.

Leenders, E J M; VandeVondele, J; Bolhuis, P G; Meijer, E J (2007). Solvation of p-coumaric acid in water. Journal of Physical Chemistry. B, 111(48):13591-13599.

Merchant, S

Weber, V; Merchant, S; Dixit, P D; Asthagiri, D (2010). Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals. Journal of Chemical Physics, 132(20):204509.

Meseck, Georg R

Meseck, Georg R; Kontic, Roman; Patzke, Greta R; Seeger, Stefan (2012). Photocatalytic composites of silicone nanofilaments and TiO2Nanoparticles. Advanced Functional Materials, 22(21):4433-4438.

Meuwly, Markus

Lee, Myung Won; Carr, Joshua K; Göllner, Michael; Hamm, Peter; Meuwly, Markus (2013). 2D IR spectra of cyanide in water investigated by molecular dynamics simulations. Journal of Chemical Physics, 139(5):054506.

Helbing, Jan; Devereux, Michael; Nienhaus, Karin; Nienhaus, G Ulrich; Hamm, Peter; Meuwly, Markus (2012). Temperature dependence of the heat diffusivity of proteins. Journal of Physical Chemistry A, 116(11):2620-2628.

Michaelides, A

Watkins, M; Pan, D; Wang, E G; Michaelides, A; VandeVondele, J; Slater, B (2011). Large variation of vacancy formation energies in the surface of crystalline ice. Nature Materials, 10(10):794-798.

Milikisiyants, S

Milikisiyants, S; Steiner, U E; Henning, P (2011). The excited triplet state of azoalkanes: electron spin polarization and magnetic field effects during triplet- sensitized photolysis of trans-azocumene in solution. Applied Magnetic Resonance, 41(2-4):155-173.

Mohamed, F

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Mojarad, Nassiredin

Mojarad, Nassiredin; Sandoghdar, Vahid; Krishnan, Madhavi (2013). Measuring three-dimensional interaction potentials using optical interference. Optics Express, 21(8):9377-9389.

Mojarad, Nassiredin; Krishnan, Madhavi (2012). Measuring the size and charge of single nanoscale objects in solution using an electrostatic fluidic trap. Nature Nanotechnology, 7(7):448-452.

Molnar, F

Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.

Moreschini, L

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

Moretto, A

Schade, M; Moretto, A; Donaldson, P M; Toniolo , C; Hamm, P (2010). Vibrational energy transport through a capping layer of appropriately designed peptide helices over gold nanoparticles. Nano Letters, 10(8):3057-3061.

Backus, E H G; Bloem, R; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport. Journal of Physical Chemistry. B, 113(40):13405-13409.

Schade , M; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Vibrational Energy Transport in Peptide Helices after Excitation of C−D Modes in Leu-d10. Journal of Physical Chemistry. B, 113(40):13393-13397.

Backus, E H G; Nguyen, P H; Botan, V; Moretto, A; Crisma, M; Toniolo, C; Zerbe, O; Stock, G; Hamm, P (2008). Structural flexibility of a helical peptide regulates vibrational energy transport properties. Journal of Physical Chemistry. B, 112(48):15487-15492.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Morgante, A

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Moritz, Wolfgang

Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Morrison, Carole A

Kochman, Michal A; Bil, Andrzej; Morrison, Carole A (2013). Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline. Physical Chemistry Chemical Physics (PCCP), 15(26):10803-10816.

Morscher, M

Morscher, M; Seitsonen, A; Ito, S; Takagi, H; Dragoe, N; Greber, T (2010). Strong 3p-T1u hybridization in Ar@C60. Physical Review. A, Atomic, Molecular and Optical Physics, 82(5):051201.

Mueller-Herold, U

Matyus, E; Hutter, J; Mueller-Herold, U; Reiher, M (2011). On the emergence of molecular structure. Physical Review A, 83(5):082512.

Muff, S

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Muhler, M

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Mukamel, S

Mukamel, S; Tanimura, Y; Hamm, P (2009). Coherent multidimensional optical spectroscopy. Accounts of Chemical Research, 42(9):1207-1209.

Mullen, K

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Muller-Herold, U

Matyus, E; Hutter, J; Muller-Herold, U; Reiher, M (2011). Extracting elements of molecular structure from the all-particle wave function. Journal of Chemical Physics, 135(20):204302.

Mundy, C J

Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.

Mundy, C J; Kathmann, S M; Schenter, G K; Rousseau, R; VondeVondele, J; Hutter, J (2010). Toward an understanding of complex chemical systems. SciDAC Review, 17:10-21.

Schmidt, J; VandeVondele, J; Kuo, I F W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J (2009). Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry. B, 113(35):11959-11964.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

Todorova, T; Seitsonen, A P; Hutter, J; Kuo, I F W; Mundy, C J (2006). Molecular dynamics simulation of liquid water: Hybrid density functionals. Journal of Physical Chemistry. B, 110(8):3685-3691.

Tabacchi, G; Hutter, J; Mundy, C J (2005). A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations. Journal of Chemical Physics, 123(7):074108.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Tabacchi, G; Mundy, C J; Hutter, J; Parrinello, M (2002). Classical polarizable force fields parametrized from ab initio calculations. Journal of Chemical Physics, 117(4):1416-1433.

Muntwiler, M

Muntwiler, M; Auwarter, W; Seitsonen, A P; Osterwalder, J; Greber, T (2005). Rocking-motion-induced charging of C60 on h-BN/Ni(111). Physical Review. B, Condensed Matter and Materials Physics, 71(12):121402.

Muoth, M

Cai, J M; Ruffieux, P; Jaafar, R; Bieri, M; Braun, T; Blankenburg, S; Muoth, M; Seitsonen, A P; Saleh, M; Feng, X L; Mullen, K; Fasel, R (2010). Atomically precise bottom-up fabrication of graphene nanoribbons. Nature, 466(7305):470-473.

Murdachaew, G

Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.

Narkhede, V

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Nguyen, Manh-Thuong

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.

Nguyen, P H

Nguyen, P H; Hamm, P; Stock, G (2009). Nonequilibrium molecular dynamics simulation of photoinduced energy flow in peptides: theory meets experiment. In: Leitner, D M; Straub, J E. Proteins: energy, heat and signal flow. Boca Raton, FL, USA, 149-168. ISBN 978-1-4200-8703-1.

Backus, E H G; Nguyen, P H; Botan, V; Moretto, A; Crisma, M; Toniolo, C; Zerbe, O; Stock, G; Hamm, P (2008). Structural flexibility of a helical peptide regulates vibrational energy transport properties. Journal of Physical Chemistry. B, 112(48):15487-15492.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Nieminen, R M

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Effect of sodium incorporation into CuInSe2 from first principles. Journal of Applied Physics, 114(8):083503.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Mass transport in CuInSe2 from first principles. Journal of Applied Physics, 113(13):133510.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2012). Redirecting focus in CuInSe2 research towards selenium-related defects. Physical Review B (Condensed Matter and Materials Physics), 86(16):165115.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2011). Vacancies in CuInSe(2): new insights from hybrid-functional calculations. Journal of Physics: Condensed Matter, 23(42):422202.

Nienhaus, G Ulrich

Helbing, Jan; Devereux, Michael; Nienhaus, Karin; Nienhaus, G Ulrich; Hamm, Peter; Meuwly, Markus (2012). Temperature dependence of the heat diffusivity of proteins. Journal of Physical Chemistry A, 116(11):2620-2628.

Nienhaus, Karin

Helbing, Jan; Devereux, Michael; Nienhaus, Karin; Nienhaus, G Ulrich; Hamm, Peter; Meuwly, Markus (2012). Temperature dependence of the heat diffusivity of proteins. Journal of Physical Chemistry A, 116(11):2620-2628.

Niklasson, A M N

Steneteg, P; Abrikosov, I A; Weber, V; Niklasson, A M N (2010). Wave function extended Lagrangian Born-Oppenheimer molecular dynamics. Physical Review B, 82(7):075110.

Niklasson, A M N; Steneteg, P; Odell, A; Bock, N; Challacombe, M; Tymczak, C J; Holmstroem, E; Zheng, G; Weber, V (2009). Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. Journal of Chemical Physics, 130(21):214109.

Weber, V; VandeVondele, J; Hutter, J; Niklasson, A M N (2008). Direct energy functional minimization under orthogonality constraints. Journal of Chemical Physics, 128(8):084113.

Nonella, M

Nonella, M; Suter, H U; Huber, J R (2010). An ab initio and dynamics study of the photodissociation of nitric acid HNO3. Chemical Physics Letters, 487(1-3):28-31.

Nonella, M; Seeger, S (2010). Monitoring peptide-surface interaction by means of molecular dynamics simulation. Chemical Physics, 378(1-3):73-81.

Nonella, M; Suter, H U; Huber, J R (2010). Predissociation via conformational change: Photodissociation of N,N-dimethylnitrosamine in the S1 state. Journal of Physical Chemistry. A, 114(50):13011-13015.

Nonella, M; Seeger, S (2008). Investigating alanine-silica interaction by means of first-principles moleculardynamics simulations. ChemPhysChem, 9(3):414-421.

Nowack, Bernd

Piccinno, Fabiano; Gottschalk, Fadri; Seeger, Stefan; Nowack, Bernd (2012). Industrial production quantities and uses of ten engineered nanomaterials in Europe and the world. Journal of Nanoparticle Research, 14(9):1109-1120.

Odelius, M

Odelius, M; Kirchner, B; Hutter, J (2004). s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations. Journal of Physical Chemistry. A, 108(11):2044-2052.

Odelius, M; Laikov, D; Hutter, J (2003). Excited state geometries within time-dependent and restricted open-shell density functional theories. Journal of Molecular Structure THEOCHEM, 630(1-3):163-175.

Odelius, Michael

Thøgersen, Jan; Réhault, Julien; Odelius, Michael; Ogden, Tom; Jena, Naresh K; Jensen, Svend J Knak; Keiding, Søren R; Helbing, Jan (2013). Hydration dynamics of aqueous nitrate. Journal of Physical Chemistry B, 117(12):3376-3388.

Odell, A

Niklasson, A M N; Steneteg, P; Odell, A; Bock, N; Challacombe, M; Tymczak, C J; Holmstroem, E; Zheng, G; Weber, V (2009). Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. Journal of Chemical Physics, 130(21):214109.

Ogden, Tom

Thøgersen, Jan; Réhault, Julien; Odelius, Michael; Ogden, Tom; Jena, Naresh K; Jensen, Svend J Knak; Keiding, Søren R; Helbing, Jan (2013). Hydration dynamics of aqueous nitrate. Journal of Physical Chemistry B, 117(12):3376-3388.

Oikkonen, L E

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Effect of sodium incorporation into CuInSe2 from first principles. Journal of Applied Physics, 114(8):083503.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Mass transport in CuInSe2 from first principles. Journal of Applied Physics, 113(13):133510.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2012). Redirecting focus in CuInSe2 research towards selenium-related defects. Physical Review B (Condensed Matter and Materials Physics), 86(16):165115.

Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2011). Vacancies in CuInSe(2): new insights from hybrid-functional calculations. Journal of Physics: Condensed Matter, 23(42):422202.

Olivucci, M

Rehault, J; Zanirato, V; Olivucci, M; Helbing, J (2011). Linear dichroism amplification: Adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy. Journal of Chemical Physics, 134(12):124516.

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Sinicropi, A; Martin, E; Ryazantsev, M; Helbing, J; Briand, J; Sharma, D; Léonard, J; Haacke, S; Cannizzo, A; Chergui, M; Zanirato, V; Fusi, S; Santoro, F; Basosi, R; Ferré, N; Olivucci, M (2008). An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(46):17642-17647.

Olveira, S

Forster, S P; Olveira, S; Seeger, S (2011). Nanotechnology in the market: promises and realities. International Journal of Nanotechnology, 8(6/7):592-613.

Olveira, Sandro

Stojanovic, Ana; Olveira, Sandro; Fischer, Maria; Seeger, Stefan (2013). Polysiloxane Nanotubes. Chemistry of Materials, 25(14):2787-2792.

Omori, Yukiko

Tsuchiizu, Masahisa; Omori, Yukiko; Suzumura, Yoshikazu; Bonnet, Marie-Laure; Robert, Vincent (2012). Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals. Journal of Chemical Physics, 136(4):044519.

Ono, Junichi

Hamm, Peter; Savolainen, Janne; Ono, Junichi; Tanimura, Yoshitaka (2012). Note: Inverted time-ordering in two-dimensional-Raman-terahertz spectroscopy of water. Journal of Chemical Physics, 136(23):236101.

Osterwalder, J

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie International Edition, 49(35):6120-6124.

Tamai, A; Seitsonen, A P; Greber, T; Osterwalder, J (2006). Large dispersion of incoherent spectral features in highly ordered C60 chains. Physical Review. B, Condensed Matter and Materials Physics, 74(8):085407.

Muntwiler, M; Auwarter, W; Seitsonen, A P; Osterwalder, J; Greber, T (2005). Rocking-motion-induced charging of C60 on h-BN/Ni(111). Physical Review. B, Condensed Matter and Materials Physics, 71(12):121402.

Osterwalder , J

Tamai, A; Seitsonen, A P; Fasel, R; Shen, Z X; Osterwalder , J; Greber, T (2005). Doping-induced reorientation of C60 molecules on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 72(8):085421.

Oughaddou, Hamid

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). Corrigendum to: A review on silicene - New candidate for electronics. Surface Science Reports, 67(5):141.

Kara, Abdelkader; Enriquez, Hanna; Seitsonen, Ari P; Voon, L C Lew Yan; Vizzini, Sebastien; Aufray, Bernard; Oughaddou, Hamid (2012). A review on silicene - New candidate for electronics. Surface Science Reports, 67(1):1-18.

Enriquez, Hanna; Mayne, Andrew; Kara, Abdelkader; Vizzini, Sebastien; Roth, Silvan; Lalmi, Boubekeur; Seitsonen, Ari P; Aufray, Bernard; Greber, Thomas; Belkhou, Rachid; Dujardin, Gerald; Oughaddou, Hamid (2012). Adsorption of silicon on Au(110): An ordered two dimensional surface alloy. Applied Physics Letters, 101(2):021605.

Over, H

Hofmann, J P; Zweidinger, S; Knapp, M; Seitsonen, A P; Schulte, K; Andersen, J N; Lundgren, E; Over, H (2010). Hydrogen-Promoted Chlorination of RuO2(110). Journal of Physical Chemistry C, 114(24):10901-10909.

Hofmann, J P; Zweidinger, S; Seitsonen, A P; Farkas, A; Knapp, M; Balmes, O; Lundgren, E; Andersen, J N; Over, H (2010). Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface. Physical Chemistry Chemical Physics (PCCP), 12:15358-15366.

Seitsonen, A P; Over, H (2010). Oxidation of HCl over TiO2-supported RuO2: A density functional theory study. Journal of Physical Chemistry. C, 114(51):22624-22629.

He, Y B; Seitsonen, A P; Over, H (2006). Ultrathin Rh films on Ru(0001): oxidation in confinement. Journal of Chemical Physics, 124(3):034706.

Knapp, M; Crihan, D; Seitsonen, A P; Over, H (2005). Hydrogen transfer reaction on the surface of an oxide catalyst. Journal of the American Chemical Society, 127(10):3236-3237.

He, Y; Seitsonen, A P; Over, H (2005). Irregular stacking sequence in the initial growth of ultrathin Rh films on Ru(0001). Physical Review. B, Condensed Matter and Materials Physics, 72(7):075432.

Assmann, J; Crihan, D; Knapp, M; Lundgren, E; Loffler, E; Muhler, M; Narkhede, V; Over, H; Schmid, M; Seitsonen, A P; Varga, P (2005). Understanding the structural deactivation of Ruthenium catalysts on an atomic scale under both oxidizing and reducing conditions. Angewandte Chemie International Edition, 44(6):917-920.

Over, H; Knapp, M; Lundgren, E; Seitsonen, A P; Schmid, M; Varga, P (2004). Visualization of atomic processes on ruthenium dioxide using scanning tunneling microscopy. ChemPhysChem, 5(2):167-174.

Knapp, M; Seitsonen, A P; Kim, Y D; Over, H (2004). Catalytic activity of the RuO2(100) surface in the oxidation of CO. Journal of Physical Chemistry. B, 108(38):14392-14397.

Wendt, S; Seitsonen, A P; Over, H (2003). Catalytic activity of RuO2(1 1 0) in the oxidation of CO. Catalysis Today, 85(2-4):167-175.

Over, H; Seitsonen, A P (2002). Oxidation of metal surfaces. Science, 297(5589):2003-2005.

Over, Herbert

Hess, Franziska; Farkas, Attila; Seitsonen, Ari P; Over, Herbert (2012). “First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110). Journal of Computational Chemistry, 33(7):757-766.

Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Pacile, D

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

Pagliai, M

Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.

Paier, J

Paier, J; Diaconu, C V; Scuseria, G E; Guidon, M; VandeVondele, J; Hutter, J (2009). Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Physical Review B, 80(17):174114.

Pan, D

Watkins, M; Pan, D; Wang, E G; Michaelides, A; VandeVondele, J; Slater, B (2011). Large variation of vacancy formation energies in the surface of crystalline ice. Nature Materials, 10(10):794-798.

Paoli, B

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Paoli, B; Seeber, M; Backus, E H; Ihalainen, J A; Hamm, P; Caflisch, A (2009). Bulky Side Chains and Non-native Salt Bridges Slow down the Folding of a Cross-Linked Helical Peptide: A Combined Molecular Dynamics and Time-Resolved Infrared Spectroscopy Study. Journal of Physical Chemistry. B, 113(13):4435-4442.

Ihalainen, J A; Paoli, B; Muff, S; Backus, E H G; Bredenbeck, J; Woolley, G A; Caflisch, A; Hamm, P (2008). Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 105(28):9588-9593.

Paoli, Beatrice

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Papageorgiou, Anthoula C

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Papagno, M

Pacile, D; Ast, C R; Papagno, M; Da Silva, C; Moreschini, L; Falub, M; Seitsonen, A P; Grioni, M (2006). Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment. Physical Review. B, Condensed Matter and Materials Physics, 73(24):245429.

Parrinello, M

Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Tabacchi, G; Mundy, C J; Hutter, J; Parrinello, M (2002). Classical polarizable force fields parametrized from ab initio calculations. Journal of Chemical Physics, 117(4):1416-1433.

Dellago, C; Geissler, PL; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Rovira, C; Kunc, K; Hutter, J; Parrinello, M (2001). Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin. Inorganic Chemistry, 40(1):11-17.

Parrinello, Michele

Eshet, Hagai; Khaliullin, Rustam Z; Kuehne, Thomas D; Behler, Joerg; Parrinello, Michele (2012). Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure. Physical Review Letters, 108(11):115701.

Passerone, Daniele

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.

Patthey, F

Rossel, F; Pivetta, M; Patthey, F; Cavar, E; Seitsonen, A P; Schneider, W-D (2011). Growth and characterization of fullerene nanocrystals on NaCl/Au(111). Physical Review. B, Condensed Matter and Materials Physics, 84(7):075426.

Patzke, Greta R

Meseck, Georg R; Kontic, Roman; Patzke, Greta R; Seeger, Stefan (2012). Photocatalytic composites of silicone nanofilaments and TiO2Nanoparticles. Advanced Functional Materials, 22(21):4433-4438.

Pellarin, Riccardo

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Pensado, Alfonso S

Pensado, Alfonso S; Brehm, Martin; Thar, Jens; Seitsonen, Ari P; Kirchner, Barbara (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate. ChemPhysChem, 13(7, SI):1845-1853.

Perakis, F

Garrett-Roe, S; Perakis, F; Rao, F; Hamm, P (2011). Three-dimensional infrared spectroscopy of isotope-substituted liquid water reveals heterogeneous dynamics. Journal of Physical Chemistry. B, 115(21):6976-6984.

Perakis, F; Widmer, S; Hamm, P (2011). Two-dimensional infrared spectroscopy of isotope-diluted ice Ih. Journal of Chemical Physics, 134(20):204505.

Perakis, F; Hamm, P (2011). Two-dimensional infrared spectroscopy of supercooled water. Journal of Physical Chemistry. B, 115(18):5289-5293.

Perakis, Fivos

Perakis, Fivos; Borek, Joanna A; Hamm, Peter (2013). Three-dimensional infrared spectroscopy of isotope-diluted ice Ih. Journal of Chemical Physics, 139(1):014501.

Shalit, Andrey; Perakis, Fivos; Hamm, Peter (2013). Two-dimensional infrared spectroscopy of isotope-diluted low density amorphous ice. Journal of Physical Chemistry B, 117(49):15512-15518.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Erratum: “Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy” [J. Chem. Phys. 136, 224503 (2012)]. Journal of Chemical Physics, 137(6):069902.

Borek, Joanna; Perakis, Fivos; Kläsi, Felix; Garrett-Roe, Sean; Hamm, Peter (2012). Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy. Journal of Chemical Physics, 136(22):224503.

Perakis, Fivos; Hamm, Peter (2012). Two-dimensional infrared spectroscopy of neat ice Ih. Physical Chemistry Chemical Physics (PCCP), 14(18):6250-6256.

Perakis, Foivos

Perakis, Foivos. Hydrogen bond dynamics of water below freezing point. 2013, University of Zurich, Faculty of Science.

Pfister, P

Pfister, P; Ihalainen, J; Hamm, P; Kolano, C (2008). Synthesis, characterization and applicability of three isotope labeled azobenzene photoswitches. Organic & Biomolecular Chemistry, 6(19):3508-3517.

Pfister, R

Backus, E H G; Bloem, R; Donaldson, P M; Ihalainen, J A; Pfister, R; Paoli, B; Caflisch, A; Hamm, P (2010). 2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix. Journal of Physical Chemistry. B, 114(10):3735-3740.

Backus, E H G; Bloem, R; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Hamm, P (2009). Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport. Journal of Physical Chemistry. B, 113(40):13405-13409.

Backus, E H G; Nguyen, P H; Botan, V; Pfister, R; Moretto, A; Crisma, M; Toniolo, C; Stock, G; Hamm, P (2008). Energy transport in peptide helices: a comparison between high- and low-energy excitations. Journal of Physical Chemistry. B, 112(30):9091-9099.

Cervetto, V; Pfister, R; Helbing, J (2008). Time-resolved infrared spectroscopy of thiopeptide isomerization and hydrogen-bond breaking. Journal of Physical Chemistry. B, 112(11):3540-3544.

Cervetto, V; Pfister, R; Kolano, C; Bregy, A; Heimgartner, H; Helbing, J (2007). Coexistence of hydrogen-bonded loop and extended tetrapeptide conformations. Chemistry - A European Journal, 13(32):9004-9011.

Pfister, Rolf

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Piccinno, Fabiano

Piccinno, Fabiano; Gottschalk, Fadri; Seeger, Stefan; Nowack, Bernd (2012). Industrial production quantities and uses of ten engineered nanomaterials in Europe and the world. Journal of Nanoparticle Research, 14(9):1109-1120.

Pieniazek, P A

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Pieniazek, P A; VandeVondele, J; Jungwirth, P; Krylov, A I; Bradforth, S E (2008). Electronic structure of the water dimer cation. Journal of Physical Chemistry. A, 112(27):6159-6170.

Pivetta, M

Rossel, F; Pivetta, M; Patthey, F; Cavar, E; Seitsonen, A P; Schneider, W-D (2011). Growth and characterization of fullerene nanocrystals on NaCl/Au(111). Physical Review. B, Condensed Matter and Materials Physics, 84(7):075426.

Pluharova, E

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Pokrovski, Gleb S

Pokrovski, Gleb S; Roux, Jacques; Ferlat, Guillaume; Jonchiere, Romain; Seitsonen, Ari P; Vuilleumier, Rodolphe; Hazemann, Jean-Louis (2013). Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics. Geochimica et Cosmochimica Acta, 106:501-523.

Pons, S

Crepaldi, A; Pons, S; Frantzeskakis, E; Calleja, F; Etzkorn, M; Seitsonen, A P; Kern, K; Brune, H; Grioni, M (2013). Combined ARPES and STM study of Pb/Au(111) Moire structure: One overlayer, two symmetries. Physical Review B, 87(11):115138.

Clair, S; Pons, S; Seitsonen, A P; Brune, H; Kern, K; Barth, J V (2004). STM study of terephthalic acid self-assembly on Au(111): Hydrogen-bonded sheets on an inhomogeneous substrate. Journal of Physical Chemistry. B, 108(38):14585-14590.

Prada-Gracia, Diego

Prada-Gracia, Diego; Shevchuk, Roman; Hamm, Peter; Rao, Francesco (2012). Towards a microscopic description of the free-energy landscape of water. Journal of Chemical Physics, 137(14):144504.

Probst, B

Probst, B; Guttentag, M; Rodenberg, A; Hamm, P; Alberto, R (2011). Photocatalytic H2 production from water with rhenium and cobalt complexes. Inorganic Chemistry, 50(8):3404-3412.

Probst, B; Rodenberg, A; Guttentag, M; Hamm, P; Alberto, R (2010). A highly stable rhenium-cobalt system for photocatalytic H(2) production: unraveling the performance-limiting steps. Inorganic Chemistry, 49(14):6453-6460.

Probst, B; Kolano, C; Hamm, P; Alberto, R (2009). An efficient homogeneous intermolecular rhenium based photocatalytic system for the production of H2. Inorganic Chemistry, 48(5):1836-1843.

Probst, Benjamin

Guttentag, Miguel; Rodenberg, Alexander; Kopelent, René; Probst, Benjamin; Buchwalder, Christian; Brandstätter, Marco; Hamm, Peter; Alberto, Roger (2012). Photocatalytic H2 production with a Rhenium/Cobalt system in water under acidic conditions. European Journal of Inorganic Chemistry, 2012(1):59-64.

Pussi, K

Pussi, K; Lindroos, M; Katainen, J; Habermehl-Cwirzen, K; Lahtinen, J; Seitsonen, A P (2004). The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study. Surface Science, 572(1):1-10.

Pálinkás, G

Bakó, I; Hutter, J; Pálinkás, G (2006). Car-Parrinello molecular dynamics simulation of liquid formic acid. Journal of Physical Chemistry. A, 110(6):2188-2194.

Bakó, I; Hutter, J; Pálinkás, G (2002). Car–Parrinello molecular dynamics simulation of the hydrated calcium ion. Journal of Chemical Physics, 117(21):9838-9843.

Rabe, M

Reynolds, N P; Soragni, A; Rabe, M; Verdes, D; Liverani, E; Handschin, S; Riek, R; Seeger, S (2011). Mechanism of membrane interaction and disruption by α-synuclein. Journal of the American Chemical Society, 133(48):19366-19375.

Rabe, M; Verdes, D; Seeger, S (2011). Understanding protein adsorption phenomena at solid surfaces. Advances in Colloid and Interface Science, 162(1-2):87-106.

Rabe, M; Verdes, D; Seeger, S (2010). Understanding cooperative protein adsorption events at the microscopic scale: a comparison between experimental data and Monte Carlo simulations. Journal of Physical Chemistry. B, 114(17):5862-5869.

Rabe, M. Understanding protein adsorption phenomena on solid surfaces. 2009, University of Zurich, Faculty of Science.

Zimmermann, J; Rabe, M; Verdes, D; Seeger, S (2008). Functionalized silicone nanofilaments: a novel material for selective protein enrichment. Langmuir, 24(3):1053-1057.

Zimmermann, J; Rabe, M; Artus, G R J; Seeger, S (2008). Patterned superfunctional surfaces based on a silicone nanofilament coating. Soft Matter, 4(3):450-452.

Rabe, M; Verdes, D; Zimmermann, J; Seeger, S (2008). Surface organization and cooperativity during nonspecific protein adsorption events. Journal of Physical Chemistry. B, 112(44):13971-13980.

Rabe, Michael

Rabe, Michael; Soragni, Alice; Reynolds, Nicholas P; Verdes, Dorinel; Liverani, Ennio; Riek, Roland; Seeger, Stefan (2013). On-surface aggregation of α-Synuclein at nanomolar concentrations results in two distinct growth mechanisms. ACS Chemical Neuroscience, 4(3):408-417.

Rabe, Michael; Verdes, Dorinel; Seeger, Stefan (2009). Surface-induced spreading phenomenon of protein clusters. Soft Matter, 5(5):1039-1047.

Rajaraman, Gopalan

Totti, Federico; Rajaraman, Gopalan; Iannuzzi, Marcella; Sessoli, Roberta (2013). Computational studies on SAMs of {Mn-6} SMMs on Au(111): Do properties change upon grafting? Journal of Physical Chemistry C, 117(14):7186-7190.

Ramirez-Cuesta, A J

Andresen, E R; Gremaud, R; Borgschulte, A; Ramirez-Cuesta, A J; Züttel, A; Hamm, P (2009). Vibrational dynamics of LiBH4 by infrared pump−probe and 2D spectroscopy. Journal of Physical Chemistry. A, 113 (46):12838-12846.

Rao, F

Garrett-Roe, S; Perakis, F; Rao, F; Hamm, P (2011). Three-dimensional infrared spectroscopy of isotope-substituted liquid water reveals heterogeneous dynamics. Journal of Physical Chemistry. B, 115(21):6976-6984.

Rao, F; Garrett-Roe, S; Hamm, P (2010). Structural inhomogeneity of water by complex network analysis. Journal of Physical Chemistry. B, 114(47):15598-15604.

Rao, Francesco

Prada-Gracia, Diego; Shevchuk, Roman; Hamm, Peter; Rao, Francesco (2012). Towards a microscopic description of the free-energy landscape of water. Journal of Chemical Physics, 137(14):144504.

Raugei, S

Sulpizi, M; Raugei, S; VandeVondele, J; Carloni, P; Sprik, M (2007). Calculation of redox properties: understanding short- and long-range effects in rubredoxin. Journal of Physical Chemistry. B, 111(15):3969-3976.

Rehault, J

Rehault, J; Zanirato, V; Olivucci, M; Helbing, J (2011). Linear dichroism amplification: Adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy. Journal of Chemical Physics, 134(12):124516.

Briand, J; Bram, O; Rehault, J; Leonard, J; Cannizzo, A; Chergui, M; Zanirato, V; Olivucci, M; Helbing, J; Haacke, S (2010). Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics (PCCP), 12(13):3178-3187.

Rehault, Julien

Rehault, Julien; Helbing, Jan (2013). Exploring the polarization degrees of freedom in collinear two-dimensional infrared spectroscopy. In: 18th International Conference on Ultrafast Phenomena, Ecole Polytechnique Fed Lausanne (EPFL), Lausanne, Switzerland, 8 July 2013 - 13 July 2013, 05003.

Rehault, Julien. New developments in ultrafast polarization sensitive infrared spectroscopy. 2012, University of Zurich, Faculty of Science.

Reichert, J

Auwarter, W; Seufert, K.; Klappenberger, F; Reichert, J; Weber-Bargioni, A; Verdini, A; Cvetko, D; Dell'Angela, M; Floreano, L; Cossaro, A.; Bavdek, G; Morgante, A; Seitsonen, A P; Barth, J V (2010). Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111). Physical Review. B, Condensed Matter and Materials Physics, 81(24):245403.

Reichert, Joachim

Ecija, David; Urgel, Jose I; Papageorgiou, Anthoula C; Joshi, Sushobhan; Auwaerter, Willi; Seitsonen, Ari P; Klyatskaya, Svetlana; Ruben, Mario; Fischer, Sybille; Vijayaraghavan, Saranyan; Reichert, Joachim; Barth, Johannes V (2013). Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly. Proceedings of the National Academy of Sciences of the United States of America, 110(17):6678-6681.

Papageorgiou, Anthoula C; Fischer, Sybille; Reichert, Joachim; Diller, Katharina; Blobner, Florian; Klappenberger, Florian; Allegretti, Francesco; Seitsonen, Ari P; Barth, Johannes V (2012). Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces. ACS nano, 6(3):2477-2486.

Reifler, F A

Artus, G R J; Zimmermann, J; Reifler, F A; Brewer, S A; Seeger, S (2012). A superoleophobic textile repellent towards impacting drops of alkanes. Applied Surface Science, 258(8):3835-3840.

Zimmermann, J; Seeger, S; Reifler, F A (2009). Water shedding angle: a new technique to evaluate the water-repellent properties of superhydrophobic surfaces. Textile Research Journal, 79(17):1565-1570.

Zimmermann, J; Reifler, F A; Fortunato , G; Gerhardt, L C; Seeger, S (2008). A simple, one step approach to durable and robust superhydrophobic textiles. Advanced Functional Materials, 18(22):3662-3669.

Reiher, M

Matyus, E; Hutter, J; Muller-Herold, U; Reiher, M (2011). Extracting elements of molecular structure from the all-particle wave function. Journal of Chemical Physics, 135(20):204302.

Matyus, E; Hutter, J; Mueller-Herold, U; Reiher, M (2011). On the emergence of molecular structure. Physical Review A, 83(5):082512.

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess,