scholarly journals Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

2017 ◽  
Vol 8 (7) ◽  
pp. 1545-1551 ◽  
Author(s):  
Ondrej Marsalek ◽  
Thomas E. Markland
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Quantum Dynamics ◽  
Quantum Effects

Quantum effects in liquid water from an ab initio-based polarizable force field

2007 ◽  
Vol 127 (7) ◽  
pp. 074506 ◽  
Author(s):  
Francesco Paesani ◽  
Satoru Iuchi ◽  
Gregory A. Voth
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Effects ◽  
Polarizable Force Field

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

1999 ◽  
Vol 118 (2-3) ◽  
pp. 166-184 ◽  
Author(s):  
Dominik Marx ◽  
Mark E. Tuckerman ◽  
Glenn J. Martyna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Dynamics

Ab initio simulation of ‘liquid’ water on a Pd surface

1998 ◽  
Vol 94 (21) ◽  
pp. 3229-3235 ◽  
Author(s):  
Armin Klesing ◽  
Detlef Labrenz ◽  
Rutger A. van Santen
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Simulation
Sign in / Sign up

Export Citation Format

Share Document