Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

Junmei Wang; Tingjun Hou

doi:10.1021/ct200142z

Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

Journal of Chemical Theory and Computation ◽

10.1021/ct200142z ◽

2011 ◽

Vol 7 (7) ◽

pp. 2151-2165 ◽

Cited By ~ 69

Author(s):

Junmei Wang ◽

Tingjun Hou

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Property ◽

Property Prediction ◽

Heat Of Vaporization ◽

Dynamics Simulations

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Correction to Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

Journal of Chemical Theory and Computation ◽

10.1021/ct2004287 ◽

2011 ◽

Vol 7 (7) ◽

pp. 2333-2333

Author(s):

Junmei Wang ◽

Tingjun Hou

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Property ◽

Property Prediction ◽

Heat Of Vaporization ◽

Dynamics Simulations

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Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Journal of Computational Chemistry ◽

10.1002/jcc.21939 ◽

2011 ◽

Vol 32 (16) ◽

pp. 3505-3519 ◽

Cited By ~ 70

Author(s):

Junmei Wang ◽

Tingjun Hou

Keyword(s):

Molecular Dynamics ◽

Diffusion Coefficient ◽

Molecular Dynamics Simulations ◽

Molecular Property ◽

Property Prediction ◽

Dynamics Simulations

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Molecular Dynamics Simulations for Structural Characterization and Property Prediction of Materials

Computational Technologies in Materials Science ◽

10.1201/9781003121954-3 ◽

2021 ◽

pp. 49-69

Author(s):

S. K. Joshi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Characterization ◽

Property Prediction ◽

Dynamics Simulations

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Material property prediction of thermoset polymers by molecular dynamics simulations

Acta Mechanica ◽

10.1007/s00707-013-1064-2 ◽

2014 ◽

Vol 225 (4-5) ◽

pp. 1187-1196 ◽

Cited By ~ 33

Author(s):

Chunyu Li ◽

Eric Coons ◽

Alejandro Strachan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Material Property ◽

Property Prediction ◽

Thermoset Polymers ◽

Dynamics Simulations ◽

Material Property Prediction

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Latent heat of vaporization of nanofluids: Measurements and molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4922967 ◽

2015 ◽

Vol 118 (1) ◽

pp. 014902 ◽

Cited By ~ 6

Author(s):

S. Tanvir ◽

S. Jain ◽

L. Qiao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Latent Heat ◽

Heat Of Vaporization ◽

Dynamics Simulations ◽

Latent Heat Of Vaporization

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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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