Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

2016 ◽  
Vol 144 (23) ◽  
pp. 234105 ◽  
Author(s):  
Alessandro Genova ◽  
Davide Ceresoli ◽  
Michele Pavanello
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics ◽  
Oh Radical

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 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 studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

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