Articles

Martini 3: a general purpose force field for coarse-grained molecular dynamics, Paulo C. T. Souza, Riccardo Alessandri, Jonathan Barnoud, Sebastian Thallmair, Ignacio Faustino, Fabian Grünewald, Ilias Patmanidis, Haleh Abdizadeh, Bart M. H. Bruininks, Tsjerk A. Wassenaar, Peter C. Kroon, Josef Melcr, Vincent Nieto, Valentina Corradi, Hanif M. Khan, Jan Doma\'nski, Matti Javanainen, Hector Martinez-Seara, Nathalie Reuter, Robert B. Best, Ilpo Vattulainen, Luca Monticelli, Xavier Periole, D. Peter Tieleman, Alex H. de Vries, Siewert J. Marrink, Nature Medicine, 18, 382-388, (2021)
Martini 3 Coarse-Grained Force Field: Small Molecules, Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink, Advanced Theory and Simulations, 5, 2100391, (2021)
Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, Luca Gerhards, Thorsten Klüner, Journal of Physical Chemistry C, 125, 13313-13323, (2021)
Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach, F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, Thorsten Klüner, S. Köppen, ChemRxiv, (2021)
Multidentate Interaction of Methylamine with Rutile TiO2 (110), L. Mohrhusen, L.Gerhards, D. Hirsch, Thorsten Klüner, K. Al-Shamery, Journal of Physical Chemistry C, 125, 11975-11986, (2021)
Ab initio Calculations of Energy Levels in Be-Like Xenon: Strong Interference between Electron-Correlation and QED Effects, A. V. Malyshev, D. A. Glazov, Y. S. Kozhedub, Irina S. Anisimova, M. Y. Kaygorodov, V. M. Shabaev, I. I. Tupitsyn, Physical Review Letters, 126, 183001, (2021)
Binding Energy of the Ground State of Beryllium-Like Molybdenum: Correlation and Quantum-Electrodynamic Effects, A. V. Malyshev, Y. S. Kozhedub, Irina S. Anisimova, D. A. Glazov, M. Y. Kaygorodov, I. I. Tupitsyn, V. M. Shabaev, Optics and Spectroscopy, 129, 652-661, (2021)
2020
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Photodesorption mechanism of water on WO3(001) – a combined embedded cluster, computational intelligence and wave packet approach, Thomas Teusch, Thorsten Klüner, Physical Chemistry - Chemical Physics, 22, 19267-19274, (2020)
Multiscale simulation of the focused electron beam induced deposition process, Pablo de Vera, Martina Azzolini, Gennady Sushko, Isabel Abril, Rafael Garcia-Molina, Maurizio Dapor, Ilia A. Solov'yov, Andrey V. Solov'yov, Scientific Reports, 10, 20827, (2020)