Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

2012 ◽  
Vol 8 (10) ◽  
pp. 3902-3910 ◽  
Author(s):  
I-Chun Lin ◽  
Ari P. Seitsonen ◽  
Ivano Tavernelli ◽  
Ursula Rothlisberger
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Water ◽  
Van Der Waals ◽  
Ab Initio Molecular Dynamics ◽  
Density Functionals ◽  
Structure And Dynamics

Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations

2016 ◽  
Vol 18 (8) ◽  
pp. 6132-6145 ◽  
Author(s):  
Ashu Choudhary ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Hydration Shell ◽  
Solvation Shell ◽  
Ab Initio Molecular Dynamics ◽  
Anisotropic Structure ◽  
Structure And Dynamics ◽  
Dynamics Simulations

The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke–Lee–Yang–Parr) and dispersion corrected BLYP-D functionals.

Entropy of Liquid Water from Ab Initio Molecular Dynamics

2011 ◽  
Vol 115 (48) ◽  
pp. 14190-14195 ◽  
Author(s):  
Cui Zhang ◽  
Leonardo Spanu ◽  
Giulia Galli
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics using hybrid density functionals

2008 ◽  
Vol 128 (21) ◽  
pp. 214104 ◽  
Author(s):  
Manuel Guidon ◽  
Florian Schiffmann ◽  
Jürg Hutter ◽  
Joost VandeVondele
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Density Functionals

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
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