no code implementations • 17 Feb 2023 • Sebastian Falkner, Alessandro Coretti, Christoph Dellago
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states.
1 code implementation • 29 Jul 2022 • Sebastian Falkner, Alessandro Coretti, Salvatore Romano, Phillip Geissler, Christoph Dellago
Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states.
2 code implementations • 21 Nov 2018 • Bingqing Cheng, Edgar A. Engel, Jörg Behler, Christoph Dellago, Michele Ceriotti
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations and proton disorder.
Materials Science Statistical Mechanics Chemical Physics
