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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Introducing VIKING: A Novel Online Platform for Multiscale Modeling, Vasili Korol, Peter Husen, Emil Sjulstok, Claus Nielsen, Ida Friis, Anders Frederiksen, Adrian Bøgh Salo, Ilia A. Solov'yov, ACS Omega, 5, 1254-1260, (2020)
Computational analysis of amino acids' adhesion to the graphene surface, Anders Frederiksen, Ilia A. Solov'yov, European Physical Journal D, 74, 44-55, (2020)