Hydrogen bond dynamics in liquid water: Ab initio molecular dynamics simulation

2015 ◽  
Vol 33 (1) ◽  
pp. 255-259
Author(s):  
Cheolhee Kim ◽  
Min Sun Yeom ◽  
Eunae Kim
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Hydrogen Bond Dynamics

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics simulation of liquid water and water–vapor interface

2001 ◽  
Vol 115 (21) ◽  
pp. 9815-9820 ◽  
Author(s):  
Peter Vassilev ◽  
Christoph Hartnig ◽  
Marc T. M. Koper ◽  
Frédéric Frechard ◽  
Rutger A. van Santen
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vapor Interface

Ab Initio Molecular Dynamics Simulations of Molecular Crystals

1995 ◽  
Vol 408 ◽  
Author(s):  
Mark E. Tuckerman ◽  
Tycho von Rosenvinge ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Methyl Group ◽  
Chloride Dihydrate ◽  
Dynamics Simulations

Molecular crystals are studied using the Car-Parrinello ab initio molecular dynamics simulation technique. In particular, the motion of protons in a variety of systems is considered. Results are presented on the rotation of the methyl group in solid nitromethane and proton transfer through a hydrogen bond in hydrogen chloride dihydrate crystal.

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