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physics.chem-ph2025★ 1 cited
Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
Aalim S. Abdullah, Yingze Wang, Maximilian F. S. J. Menger +2
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated b…
physics.chem-ph2018
Machine learning enables long time scale molecular photodynamics simulations
Julia Westermayr, Michael Gastegger, Maximilian F. S. J. Menger +3
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their appli…