Ion solvation in polarizable water: molecular dynamics simulations

Liem X. Dang; Julia E. Rice; James Caldwell; Peter A. Kollman

doi:10.1021/ja00007a021

Ion solvation in polarizable water: molecular dynamics simulations

Journal of the American Chemical Society ◽

10.1021/ja00007a021 ◽

1991 ◽

Vol 113 (7) ◽

pp. 2481-2486 ◽

Cited By ~ 255

Author(s):

Liem X. Dang ◽

Julia E. Rice ◽

James Caldwell ◽

Peter A. Kollman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Ion Solvation ◽

Dynamics Simulations

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Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems

Journal of Computational Chemistry ◽

10.1002/jcc.23685 ◽

2014 ◽

Vol 35 (24) ◽

pp. 1778-1788 ◽

Cited By ~ 12

Author(s):

Soroosh Pezeshki ◽

Hai Lin

Keyword(s):

Molecular Dynamics ◽

Charge Transfer ◽

Molecular Dynamics Simulations ◽

Ion Solvation ◽

Partial Charge ◽

Partial Charge Transfer ◽

Dynamics Simulations

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Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00434-6 ◽

2000 ◽

Vol 322 (6) ◽

pp. 447-453 ◽

Cited By ~ 48

Author(s):

M.I. Lubin ◽

E.J. Bylaska ◽

J.H. Weare

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Water Clusters ◽

Ion Solvation ◽

Ab Initio Molecular Dynamics ◽

Aluminum Ion ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Lithium Ion Solvation in Organic Electrolytes

ECS Meeting Abstracts ◽

10.1149/ma2009-01/3/130 ◽

2009 ◽

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Lithium Ion ◽

Ion Solvation ◽

Ab Initio Molecular Dynamics ◽

Organic Electrolytes ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

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Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Cited By ~ 1

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Retrograde Condensation ◽

Dynamics Simulations

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MOLECULAR DYNAMICS SIMULATIONS OF RAYLEIGH AND FIRST WIND-INDUCED BREAKUP

Atomization and Sprays ◽

10.1615/atomizspr.2011002906 ◽

2011 ◽

Vol 21 (4) ◽

pp. 275-281 ◽

Cited By ~ 4

Author(s):

Kurt F. Ludwig ◽

Michael Micci

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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