Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

2011 ◽  
Vol 115 (32) ◽  
pp. 8816-8821 ◽  
Author(s):  
Stavros Caratzoulas ◽  
Timothy Courtney ◽  
Dionisios G. Vlachos
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Dynamics Simulation ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Acid Catalyzed

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

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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