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Number of items: 54.

Paleček, David; Tek, Gökçen; Lan, Jinggang; Iannuzzi, Marcella; Hamm, Peter (2018). Characterization of the Platinum–Hydrogen Bond by Surface-Sensitive Time-Resolved Infrared Spectroscopy. Journal of Physical Chemistry Letters, (9):1254-1259.

Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel; Cheng, Jun (2017). Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics. Physical Review Letters, 119(1):016801.

Golze, Dorothea; Benedikter, Niels; Iannuzzi, Marcella; Wilhelm, Jan; Hutter, Jürg (2017). Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. Journal of Chemical Physics, 146(3):034105.

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg (2017). Local Fitting of the Kohn–Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations. Journal of Chemical Theory and Computation, 13(5):2202-2214.

Barman, Samir; Remhof, Arndt; Koitz, Ralph; Iannuzzi, Marcella; Blacque, Olivier; Yan, Yigang; Fox, Thomas; Hutter, Jürg; Züttel, Andreas; Berke, Heinz (2017). Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon. Chemistry - A European Journal, 23(37):8823-8828.

Graf, Manuel; Mette, Gerson; Leuenberger, Dominik; Gurdal, Yeliz; Iannuzzi, Marcella; Zabka, Wolf-Dietrich; Schnidrig, Stephan; Probst, Benjamin; Hutter, Jürg; Alberto, Roger; Osterwalder, Jürg (2017). The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110). Nanoscale, 9(25):8756-8763.

Ertan, Emelie; Kimberg, Victor; Gel'mukhanov, Faris; Hennies, Franz; Rubensson, Jan-Erik; Schmitt, Thorsten; Strocov, Vladimir N; Zhou, Kejin; Iannuzzi, Marcella; Föhlisch, Alexander; Odelius, Michael; Pietzsch, Annette (2017). Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite. Physical review. B, 95(14):144301.

Mette, Gerson; Sutter, Denys; Gurdal, Yeliz; Schnidrig, Stephan; Probst, Benjamin; Iannuzzi, Marcella; Hutter, Jürg; Alberto, Roger; Osterwalder, Jürg (2016). From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111). Nanoscale, 8(15):7958-68.

Chadwick, F Mark; Rees, Nicholas H; Weller, Andrew S; Krämer, Tobias; Iannuzzi, Marcella; Macgregor, Stuart A (2016). A rhodium-pentane sigma-alkane complex: characterization in the solid state by experimental and computational techniques. Angewandte Chemie Internationale Edition, 55(11):3677-3681.

Koitz, Ralph; Hutter, Jürg; Iannuzzi, Marcella (2016). Formation and properties of a terpyridine-based 2D MOF on the surface of water. 2D Materials, 3(2):25026.

Lanzani, Giorgio; Seitsonen, Ari P; Iannuzzi, Marcella; Laasonen, Kari; Pehkonen, Simo O (2016). Isomerism of Trimeric Aluminum Complexes in Aqueous Environments: Exploration via DFT-Based Metadynamics Simulation. Journal of Physical Chemistry B, 120(45):11800-11809.

Sala, Oliver; Santschi, Nico; Jungen, Stefan; Lüthi, Hans Peter; Iannuzzi, Marcella; Hauser, Nicole; Togni, Antonio (2016). S-trifluoromethylation of thiols by hypervalent iodine reagents: a joint experimental and computational study. Chemistry - A European Journal, 22(5):1704-1713.

Iannuzzi, Marcella (2015). Ar Implantation at the hBN/Rh(111) Nanomesh by ab Initio Molecular Dynamics. Journal of Physical Chemistry C, 119(38):22198-22207.

Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Osterwalder, Jürg; Greber, Thomas (2015). Ar implantation beneath graphene on Ru(0001): Nanotents and “can-opener” effect. Surface Science, 634:95-102.

Koitz, Ralph; Iannuzzi, Marcella; Hutter, Jürg (2015). Building blocks for two-dimensional metal–organic frameworks confined at the air–water interface: an ab initio molecular dynamics study. Journal of Physical Chemistry C, 119(8):4023-4030.

Prémont-Schwarz, Mirabelle; Schreck, Simon; Iannuzzi, Marcella; Nibbering, Erik T J; Odelius, Michael; Wernet, Philippe (2015). Correlating infrared and X-ray absorption energies for molecular-level insight into hydrogen bond making and breaking in solution. Journal of Physical Chemistry B, 119(25):8115-8124.

Sala, Oliver; Lüthi, Hans Peter; Togni, Antonio; Iannuzzi, Marcella; Hutter, Jürg (2015). Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms byab initiomolecular dynamics. Journal of Computational Chemistry, 36(11):785-794.

Hahn, Konstanze R; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Jürg (2015). Functionalization of CeO2(1 1 1) by deposition of small Ni clusters: effects on CO2Adsorption and O vacancy formation. ChemCatChem, 7(4):625-634.

Gurdal, Yeliz; Luber, Sandra; Hutter, Jürg; Iannuzzi, Marcella (2015). Non-innocent adsorption of Co-pyrphyrin on rutile(110). Physical Chemistry Chemical Physics (PCCP), 17(35):22846-22854.

Sgrignani, Jacopo; Iannuzzi, Marcella; Magistrato, Alessandra (2015). Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations. Journal of Chemical Information and Modeling, 55(10):2218-2226.

Lunghi, Alessandro; Iannuzzi, Marcella; Sessoli, Roberta; Totti, Federico (2015). Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics. Journal of Materials Chemistry C, 3(28):7294-7304.

Golze, Dorothea; Hutter, Jürg; Iannuzzi, Marcella (2015). Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates. Physical Chemistry Chemical Physics (PCCP), 17(22):14307-14316.

Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian; VandeVondele, Joost (2014). CP2K: Atomistic simulations of condensed matter systems. Wiley Interdisciplinary Reviews. Computational Molecular Science, 4(1):15-25.

Bacle, Pauline; Seitsonen, Ari Paavo; Iannuzzi, Marcella; Hutter, Jürg (2014). Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory. CHIMIA International Journal for Chemistry, 68(9):596-601.

Dienel, Thomas; Gomez-Diaz, Jaime; Seitsonen, Ari P; Widmer, Roland; Iannuzzi, Marcella; Radican, Kevin; Sachdev, Hermann; Muellen, Klaus; Hutter, Juerg; Groening, Oliver (2014). Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator. ACS Nano, 8(7):6571-6579.

Adams, Donat J; Chappellet, Sabrina; Lincker, Frederic; Ibn-Elhaj, Mohammed; Watts, Benjamin; Iannuzzi, Marcella; Jung, Dubravka Sisak; Pignedoli, Carlo A; Passerone, Daniele (2014). Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials. Journal of Physical Chemistry C, 118(28):15422-15433.

Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Osterwalder, Jürg; Greber, Thomas (2014). Implantation length and thermal stability of interstitial Ar atoms in Boron Nitride Nanotents. ACS Nano, 8(1):1014-1021.

Luber, Sandra; Iannuzzi, Marcella; Hutter, Jürg (2014). Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. Journal of Chemical Physics, 141(9):094503.

Iannuzzi, Marcella; Tran, Fabien; Widmer, Roland; Dienel, Thomas; Radican, Kevin; Ding, Yun; Hutter, Jürg; Gröning, Oliver (2014). Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh. Physical Chemistry Chemical Physics (PCCP), 16(24):12374.

Barman, Samir; Khutia, Anupam; Koitz, Ralph; Blacque, Olivier; Furukawa, Hiroyasu; Iannuzzi, Marcella; Yaghi, Omar M; Janiak, Christoph; Hutter, Jürg; Berke, Heinz (2014). Synthesis and hydrogen adsorption properties of internally polarized 2,6-azulenedicarboxylate based metal–organic frameworks. Journal of Materials Chemistry A, 2(44):18823-18830.

Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Osterwalder, Jürg; Greber, Thomas (2014). Two-Nanometer voids in single-layer hexagonal Boron Nitride: Formation via the "Can-Opener" effect and annihilation by self-healing. ACS Nano, 8(7):7423-7431.

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.

Cun, Huanyao; Iannuzzi, Marcella; Hemmi, Adrian; Roth, Silvan; Osterwalder, Jürg; Greber, Thomas (2013). Immobilizing individual atoms beneath a corrugated single layer of boron nitride. Nano letters, 13(5):2098-2103.

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.

Ma, Haifeng; Ding, Yun; Iannuzzi, Marcella; Brugger, Thomas; Berner, Simon; Hutter, Jürg; Osterwalder, Jürg; Greber, Thomas (2012). Chiral Distortion of Confined Ice Oligomers (n= 5,6). Langmuir, 28(43):15246-15250.

Devynck, Fabien; Iannuzzi, Marcella; Krack, Matthias (2012). Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations. Physical review. B, Condensed matter and materials physics, 85(18):184103.

Vargas, Angelo; Santarossa, Gianluca; Iannuzzi, Marcella; Baiker, Alfons (2008). Chiral Recognition on Catalytic Surfaces: Theoretical Insight in a Biomimetic Heterogeneous Catalytic System. Journal of Physical Chemistry C, 112(27):10200-10208.

Rodríguez-Fortea, Antonio; Iannuzzi, Marcella (2008). First-Principles Molecular Dynamics Study of the Heterogeneous Reduction of NO2 on Soot Surfaces. Journal of Physical Chemistry C, 112(49):19642-19648.

Santarossa, Gianluca; Vargas, Angelo; Iannuzzi, Marcella; Pignedoli, Carlo A; Passerone, Daniele; Baiker, Alfons (2008). Modeling bulk and surface Pt using the “Gaussian and plane wave” density functional theory formalism: Validation and comparison to k-point plane wave calculations. Journal of Chemical Physics, 129(23):234703.

Iannuzzi, Marcella (2008). X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations. Journal of Chemical Physics, 128(20):204506.

Rodríguez-Fortea, Antonio; Iannuzzi, Marcella; Parrinello, Michele (2007). Ab Initio Molecular Dynamics Study of Heterogeneous Nitric Acid Decomposition Reactions on Graphite Surfaces. Journal of Physical Chemistry C, 111(5):2251-2258.

Rodríguez-Fortea, Antonio; Iannuzzi, Marcella; Parrinello, Michele (2006). Ab Initio Molecular Dynamics Study of Heterogeneous Oxidation of Graphite by Means of Gas-Phase Nitric Acid. Journal of Physical Chemistry B, 110(8):3477-3484.

Park, Jung Mee; Laio, Alessandro; Iannuzzi, Marcella; Parrinello, Michele (2006). Dissociation Mechanism of Acetic Acid in Water. Journal of the American Chemical Society, 128(35):11318-11319.

Stirling, A; Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele (2004). Azulene-to-Naphthalene Rearrangement: The Car-Parrinello Metadynamics Method Explores Various Reaction Mechanisms. ChemPhysChem, 5(10):1558-1568.

Gervasio, Francesco Luigi; Laio, Alessandro; Iannuzzi, Marcella; Parrinello, Michele (2004). Influence of DNA Structure on the Reactivity of the Guanine Radical Cation. Chemistry - A European Journal, 10(19):4846-4852.

Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele (2003). Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics. Physical Review Letters, 90(23):238302.

Iannuzzi, Marcella; Parrinello, Michele (2002). Wave-function localization in reciprocal space. Physical review. B, 66(15):155209.

Iannuzzi, Marcella; Parrinello, Michele (2001). Efficient k⋅p method for the calculation of total energy and electronic density of states. Physical review. B, 64(23):233104.

This list was generated on Thu Jun 21 21:30:02 2018 CEST.