Pagination
Publications
Multiscale modeling with MBN Explorer and MBN Studio, , in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 295-323, Instituto de Fusion Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Irradiation driven molecular dynamics with reactive CHARMM force field, , in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 325-3244, Instituto de Fusion Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Development of an Improved and Automated Hybrid Docking Method for Computationally Aided Drug Design, , Odense, Denmark, 1 — 76, Masters Thesis, University of Southern Denmark, (2021)
Ab initio Calculations of Energy Levels in Be-Like Xenon: Strong Interference between Electron-Correlation and QED Effects, , Physical Review Letters, 126, 183001, (2021)
Binding Energy of the Ground State of Beryllium-Like Molybdenum: Correlation and Quantum-Electrodynamic Effects, , Optics and Spectroscopy, 129, 652-661, (2021)
Studying phase transitions of alanine-polypeptides in water using molecular dynamics, , Carl von Ossietzky University, Germany, 1 — 29, Bachelor Thesis, Carl von Ossietzky University, (2021)
Martini 3: a general purpose force field for coarse-grained molecular dynamics, , Nature Medicine, 18, 382-388, (2021)
Martini 3 Coarse-Grained Force Field: Small Molecules, , Advanced Theory and Simulations, 5, 2100391, (2021)
Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, , Journal of Physical Chemistry C, 125, 13313-13323, (2021)