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Number of items: 40.

Lan, Jinggang; Hutter, Jürg; Iannuzzi, Marcella (2018). First-Principles Simulations of an Aqueous CO/Pt(111) Interface. Journal of Physical Chemistry C, 122(42):24068-24076.

Busch, Michael; Fabrizio, Alberto; Luber, Sandra; Hutter, Jürg; Corminboeuf, Clemence (2018). Exploring the Limitation of Molecular Water Oxidation Catalysts. Journal of Physical Chemistry C, 122(23):12404-12412.

Wilhelm, Jan; Golze, Dorothea; Talirz, Leopold; Hutter, Jürg; Pignedoli, Carlo A (2018). Toward GW Calculations on Thousands of Atoms. Journal of Physical Chemistry Letters, 9(2):306-312.

Hutter, Jürg; Wilhelm, Jan; Rybkin, Vladimir V; Ben, Mauro Del; VandeVondele, Joost (2018). MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling. In: Andreoni, Wanda; Yip, S. Handbook of Materials Modeling: Methods: Theory and Modeling. Cham: Springer, Epub ahead of print.

Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin (2018). Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. Journal of Chemical Theory and Computation, 14(1):377-394.

Musso, Tiziana; Caravati, Sebastiano; Hutter, Jürg; Iannuzzi, Marcella (2018). Second generation Car-Parrinello MD: application to the h-BN/Rh(111) nanomesh. European Physical Journal B: Condensed Matter and Complex Systems, 91(7):148.

Lazzaro, Alfio; VandeVondele, Joost; Hutter, Jürg; Schütt, Ole (2017). Increasing the efficiency of sparse matrix-matrix multiplication with a 2.5D algorithm and one-sided MPI. In: PASC17, Lugano, 26 June 2017 - 28 June 2017, 1-9.

Gurdal, Yeliz; Hutter, Jürg; Iannuzzi, Marcella (2017). Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation. Journal of Physical Chemistry C, 121(21):11416-11427.

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.

Kachmar, Ali; Carignano, Marcelo; Laino, Teodoro; Iannuzzi, Marcella; Hutter, Jürg (2017). Mapping the free energy of lithium solvation in the protic ionic liquid Ethylammonuim Nitrate: A metadynamics study. ChemSusChem, 10:3083-3090.

Galib, Mirza; Duignan, Timothy T; Misteli, Yannick; Baer, Marcel D; Schenter, Gregory K; Hutter, Jürg; Mundy, Christopher J (2017). Mass density fluctuations in quantum and classical descriptions of liquid water. Journal of Chemical Physics, 146(24):244501.

Wilhelm, Jan; Hutter, Jürg (2017). Periodic GW calculations in the Gaussian and plane-waves scheme. Physical review. B, 95(23):235123.

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.

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.

Schilling, Mauro; Patzke, Greta R; Hutter, Jürg; Luber, Sandra (2016). Computational investigation and design of cobalt aqua complexes for homogeneous water oxidation. Journal of Physical Chemistry C, 120(15):7966-7975.

Zhang, Chao; Hutter, Jürg; Sprik, Michiel (2016). Computing the Kirkwoodg-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water. Journal of Physical Chemistry Letters, 7(14):2696-2701.

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.

Schütt, Ole; Messmer, Peter; Hutter, Jürg; VandeVondele, Joost (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. In: Walker, Ross C; Götz, Andreas W. Electronic Structure Calculations on Graphics Processing Units. Chichester, West Sussex, UK: John Wiley & Sons, Ltd, 173-190.

Wilhelm, Jan; Del Ben, Mauro; Hutter, Jürg (2016). GW in the Gaussian and plane waves scheme with application to linear acenes. Journal of Chemical Theory and Computation, 12(8):3623-3635.

Wilhelm, Jan; Seewald, Patrick; Del Ben, Mauro; Hutter, Jürg (2016). Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis. Journal of Chemical Theory and Computation, 12:5851-5859.

Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo (2016). Liquid water through density-functional molecular dynamics: plane-wave vs atomic-orbital basis sets. Journal of Chemical Theory and Computation, 12(8):3456-3462.

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.

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.

Del Ben, Mauro; Schütt, Ole; Wentz, Tim; Messmer, Peter; Hutter, Jürg; VandeVondele, Joost (2015). Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution. Computer Physics Communications, 187:120-129.

Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost (2015). Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach. Journal of Chemical Physics, 143(10):102803.

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.

Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost (2015). Probing the structural and dynamical properties of liquid water with models including non-local electron correlation. Journal of Chemical Physics, 143(5):054506.

Carignano, Marcelo A; Kachmar, Ali; Hutter, Jürg (2015). Thermal Effects on $CH_3NH_3PbI_3$ Perovskite from Ab Initio Molecular Dynamics Simulations. Journal of Physical Chemistry C, 119(17):8991-8997.

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.

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.

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.

Borštnik, Urban; Vande Vondele, Joost; Weber, Valéry; Hutter, Jürg (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. Parallel Computing, 40(5-6):47-58.

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.

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.

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.

This list was generated on Tue Jun 18 07:17:57 2019 CEST.