An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

2001 ◽  
Vol 335 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Willian R. Rocha ◽  
Kaline Coutinho ◽  
Wagner B. de Almeida ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Quantum Mechanical

Track structure modeling in liquid water: A review of the Geant4-DNA very low energy extension of the Geant4 Monte Carlo simulation toolkit

2015 ◽  
Vol 31 (8) ◽  
pp. 861-874 ◽  
Author(s):  
M.A. Bernal ◽  
M.C. Bordage ◽  
J.M.C. Brown ◽  
M. Davídková ◽  
E. Delage ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Low Energy ◽  
Structure Modeling ◽  
Track Structure ◽  
Geant4 Monte Carlo Simulation

scholarly journals QM/MM description of periodic systems

2015 ◽  
Vol 14 (07) ◽  
pp. 1550054 ◽  
Author(s):  
K. Doll ◽  
T. Jacob
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Three Dimensional ◽  
Water Dimer ◽  
Periodic Systems ◽  
Quantum Mechanical ◽  
Dynamics Simulations

A quantum mechanical molecular mechanics (QM/MM) implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on different water-containing systems, ranging from the water dimer up to liquid water indicate the correctness of the scheme. Furthermore, molecular dynamics simulations are performed, as a possible direction to study realistic systems.

Reverse Monte Carlo simulation of liquid water

1994 ◽  
Vol 221 (1-2) ◽  
pp. 183-187 ◽  
Author(s):  
P. Jedlovszky ◽  
I. Bakó ◽  
G. Pálinkás
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Reverse Monte Carlo ◽  
Reverse Monte Carlo Simulation

Monte Carlo Simulation of Liquid Water and an Evaluation of Thermodynamic Properties

1991 ◽  
Vol 6 (4-6) ◽  
pp. 275-289 ◽  
Author(s):  
Kazuhiko Honda ◽  
Kazuo Kitaura ◽  
Kichisuke Nishimoto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Liquid Water

Monte Carlo Simulation on Energy Deposition of Low-Energy Electrons in Liquid Water

2004 ◽  
Vol 22 (1) ◽  
pp. 91-94 ◽  
Author(s):  
Tan Zhen-Yu ◽  
Xia Yue-Yuan ◽  
Zhao Ming-Wen ◽  
Liu Xiang-Dong ◽  
Huang Bo-Da ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Energy Deposition ◽  
Low Energy ◽  
Low Energy Electrons
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