Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water

Liquid Water ◽

Reaction Field ◽

Concentration-Dependent Hydrogen Bond Behavior of Ethylammonium Nitrate Protic Ionic Liquid–Water Mixtures Explored by Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00205 ◽

2017 ◽

Vol 62 (8) ◽

pp. 2340-2349 ◽

Cited By ~ 15

Author(s):

Yiping Huang ◽

Zheng Wan ◽

Zhen Yang ◽

Yuanhui Ji ◽

Li Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ionic Liquid ◽

Liquid Water ◽

Protic Ionic Liquid ◽

Bond Behavior ◽

Ethylammonium Nitrate ◽

The reaction field method in molecular dynamics simulations of point-polarizable water models

Molecular Physics ◽

10.1080/00268979609484495 ◽

1996 ◽

Vol 88 (4) ◽

pp. 1089-1108 ◽

Cited By ~ 7

Author(s):

JAMES E. ROBERTS ◽

BRENT L. WOODMAN ◽

JURGEN SCHNITKER

Keyword(s):

Molecular Dynamics ◽

Field Method ◽

Reaction Field ◽

Water Models ◽

Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets

International Journal of Quantum Chemistry ◽

10.1002/qua.24146 ◽

2012 ◽

Vol 113 (3) ◽

pp. 356-365 ◽

Cited By ~ 6

Author(s):

Junichi Ono ◽

Kim Hyeon-Deuk ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Liquid Water ◽

Wave Packets ◽

Dynamics Simulations ◽

Hydrogen Bond Dynamics ◽

Gaussian Wave Packets

Car-Parrinello molecular dynamics simulations of Na^{+}-Cl^{-} ion pair in liquid water

Condensed Matter Physics ◽

10.5488/cmp.7.4.683 ◽

2004 ◽

Vol 7 (4) ◽

pp. 683 ◽

Cited By ~ 17

Author(s):

Khalack ◽

Lyubartsev

Keyword(s):

Molecular Dynamics ◽

Liquid Water ◽

Ion Pair ◽

A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

The Journal of Chemical Physics ◽

10.1063/1.1574774 ◽

2003 ◽

Vol 118 (24) ◽

pp. 10847-10860 ◽

Cited By ~ 64

Author(s):

Gerald Mathias ◽

Bernhard Egwolf ◽

Marco Nonella ◽

Paul Tavan

Keyword(s):

Molecular Dynamics ◽

Long Range ◽

Fast Multipole Method ◽

Fast Multipole ◽

Reaction Field ◽

Multipole Method ◽

Frontiers in Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations

10.1007/978-1-4020-8707-3_16 ◽

2008 ◽

pp. 351-361 ◽

Cited By ~ 7

Author(s):

Gerardo Delgado-Barrio ◽

Rita Prosmiti ◽

Pablo Villarreal ◽

Gabriel Winter ◽

Juan S. Medina ◽

...

Keyword(s):

Molecular Dynamics ◽

Liquid Water ◽

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/5.0011140 ◽

2020 ◽

Vol 152 (20) ◽

pp. 204116 ◽

Cited By ~ 3

Author(s):

Pablo M. Piaggi ◽

Roberto Car

Keyword(s):

Molecular Dynamics ◽

Phase Equilibrium ◽

Liquid Water ◽

Enhanced Sampling ◽

Hexagonal Ice ◽

Isotopic fractionation of noble gases by diffusion in liquid water: Molecular dynamics simulations and hydrologic applications

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2008.02.012 ◽

2008 ◽

Vol 72 (9) ◽

pp. 2237-2247 ◽

Cited By ~ 50

Author(s):

Ian C. Bourg ◽

Garrison Sposito

Keyword(s):

Molecular Dynamics ◽

Liquid Water ◽

Noble Gases ◽

Isotopic Fractionation ◽

Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/47/2/025205 ◽

2013 ◽

Vol 47 (2) ◽

pp. 025205 ◽

Cited By ~ 62

Author(s):

M Yusupov ◽

E C Neyts ◽

P Simon ◽

G Berdiyorov ◽

R Snoeckx ◽

...

Keyword(s):

Molecular Dynamics ◽

Liquid Water ◽

Water Layer ◽

Oxygen Species ◽

Plasma Medicine ◽

Reactive Molecular Dynamics ◽

Explicit-solvent molecular dynamics simulations of a DNA tetradecanucleotide duplex: lattice-sum versus reaction-field electrostatics

Molecular Simulation ◽

10.1080/08927020701783566 ◽

2008 ◽

Vol 34 (5) ◽

pp. 491-499 ◽

Cited By ~ 11

Author(s):

Vincent Kräutler ◽

Philippe H. Hünenberger

Keyword(s):

Molecular Dynamics ◽

Reaction Field ◽

Explicit Solvent ◽

Lattice Sum ◽