Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations

Collin D. Wick; Liem X. Dang

doi:10.1021/jp900290y

Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp900290y ◽

2009 ◽

Vol 113 (22) ◽

pp. 6356-6364 ◽

Cited By ~ 39

Author(s):

Collin D. Wick ◽

Liem X. Dang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Valence Bond ◽

Interfacial Activity ◽

Hydroxide Anion ◽

Empirical Valence Bond ◽

Dynamics Simulations

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Biasing the Center of Charge in Molecular Dynamics Simulations with Empirical Valence Bond Models: Free Energetics of an Excess Proton in a Water Droplet

The Journal of Physical Chemistry B ◽

10.1021/jp8048422 ◽

2008 ◽

Vol 112 (28) ◽

pp. 8425-8425

Author(s):

Jürgen Köfinger ◽

Christoph Dellago

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Water Droplet ◽

Valence Bond ◽

Empirical Valence Bond ◽

Dynamics Simulations

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Biasing the Center of Charge in Molecular Dynamics Simulations with Empirical Valence Bond Models: Free Energetics of an Excess Proton in a Water Droplet

The Journal of Physical Chemistry B ◽

10.1021/jp0736185 ◽

2008 ◽

Vol 112 (8) ◽

pp. 2349-2356 ◽

Cited By ~ 15

Author(s):

Jürgen Köfinger ◽

Christoph Dellago

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Water Droplet ◽

Valence Bond ◽

Empirical Valence Bond ◽

Dynamics Simulations

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Interfacial Activity of the Diprotonated 222 Cryptand at the Water/"Oil" Interface Revealed by Molecular Dynamics Simulations

Supramolecular Chemistry ◽

10.1080/1061027021000041456 ◽

2003 ◽

Vol 15 (2) ◽

pp. 133-142 ◽

Cited By ~ 3

Author(s):

PIERRE JOST ◽

ALAIN CHAUMONT ◽

GEORGES WIPFF

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Interfacial Activity ◽

Dynamics Simulations

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Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:6<1143::aid-qua4>3.0.co;2-# ◽

1996 ◽

Vol 60 (6) ◽

pp. 1143-1164 ◽

Cited By ~ 32

Author(s):

P. Grochowski ◽

B. Lesyng ◽

P. Ba?a ◽

J. A. McCammon

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Valence Bond ◽

Enzymatic Reactions ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

Bond Method

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Understanding of imidazolium group hydration and polymer structure for hydroxide anion conduction in hydrated imidazolium-g-PPO membrane by molecular dynamics simulations

Chemical Engineering Science ◽

10.1016/j.ces.2018.08.051 ◽

2018 ◽

Vol 192 ◽

pp. 1167-1176 ◽

Cited By ~ 21

Author(s):

Ning Zhang ◽

Jun Huo ◽

Boyun Yang ◽

Xuehua Ruan ◽

Xiaopeng Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Polymer Structure ◽

Hydroxide Anion ◽

Dynamics Simulations ◽

Anion Conduction

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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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