Results 311 to 318 of about 1,038,801 (318)

Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2019
Qijing Zheng, Weibin Chu, Chuanyu Zhao   +2 more
exaly  

Molecular dynamics with electronic transitions

Journal of Chemical Physics, 1990
Tully John C
exaly  

Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials

Cement and Concrete Research, 2007
Andrey G Kalinichev, Jianwei Wang
exaly  

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

Journal of Chemical Physics, 2009
Alexander Witt, Sergei D Ivanov, Motoyuki Shiga   +2 more
exaly  

Scripting in Molecular Dynamics

2019
Sumit Sharma, Pramod Kumar, Rakesh Chandra   +2 more
openaire   +1 more source

Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

Journal of Chemical Physics, 2004
Donald Hamelberg, John Mongan, J Andrew McCammon   +2 more
exaly  

Determining the shear viscosity of model liquids from molecular dynamics simulations

Journal of Chemical Physics, 2002
Berk Hess
exaly  

Molecular Dynamics Simulation

2017
openaire   +1 more source