Molecular dynamics simulation of liquid carbon tetrachloride using ab initio force field

Arvin Huang-Te Li; Shou-Cheng Huang; Sheng D. Chao

doi:10.1063/1.3293129

Molecular dynamics simulation of liquid carbon tetrachloride using ab initio force field

The Journal of Chemical Physics ◽

10.1063/1.3293129 ◽

2010 ◽

Vol 132 (2) ◽

pp. 024506 ◽

Cited By ~ 16

Author(s):

Arvin Huang-Te Li ◽

Shou-Cheng Huang ◽

Sheng D. Chao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Carbon Tetrachloride ◽

Force Field ◽

Ab Initio ◽

Dynamics Simulation ◽

Liquid Carbon

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A Molecular Dynamics Simulation Study of Liquid Carbon Tetrachloride

Molecular Simulation ◽

10.1080/08927029608022351 ◽

1996 ◽

Vol 18 (1-2) ◽

pp. 1-11 ◽

Cited By ~ 23

Author(s):

Ilario G. Tironi ◽

Patrick Fontana ◽

Wilfred F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Carbon Tetrachloride ◽

Simulation Study ◽

Dynamics Simulation ◽

Liquid Carbon

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Ab initio force field for aluminosilicates; molecular dynamics simulation of the infrared spectra of zeolites

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09586-5 ◽

1997 ◽

Vol 410-411 ◽

pp. 371-374

Author(s):

Vladimir A. Ermoshin ◽

Konstantin S. Smirnov ◽

Daniel Bougeard

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Ab Initio ◽

Infrared Spectra ◽

Dynamics Simulation

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Atomistic molecular dynamics simulation of liquid carbon tetrachloride confined in pillared pore materials

Chemical Engineering Science ◽

10.1016/j.ces.2004.09.002 ◽

2005 ◽

Vol 60 (3) ◽

pp. 767-775 ◽

Cited By ~ 6

Author(s):

Qingyuan Yang ◽

Chongli Zhong

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Carbon Tetrachloride ◽

Dynamics Simulation ◽

Liquid Carbon

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Structural and electronic properties of liquid carbon: ab initio molecular-dynamics simulation

Journal of Physics Conference Series ◽

10.1088/1742-6596/98/4/042014 ◽

2008 ◽

Vol 98 (4) ◽

pp. 042014 ◽

Cited By ~ 4

Author(s):

A Harada ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Electronic Properties ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Liquid Carbon ◽

Structural And Electronic Properties

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Effective Force Field for Liquid Hydrogen Fluoride from Ab Initio Molecular Dynamics Simulation Using the Force-Matching Method†

The Journal of Physical Chemistry B ◽

10.1021/jp0456685 ◽

2005 ◽

Vol 109 (14) ◽

pp. 6573-6586 ◽

Cited By ~ 50

Author(s):

Sergei Izvekov ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Matching Method ◽

Force Matching ◽

Effective Force

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Molecular dynamics simulation of O2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field

The Journal of Chemical Physics ◽

10.1063/1.3469810 ◽

2010 ◽

Vol 133 (8) ◽

pp. 084703 ◽

Cited By ~ 39

Author(s):

Paolo Valentini ◽

Thomas E. Schwartzentruber ◽

Ioana Cozmuta

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Ab Initio ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

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Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Zn Alloys

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field

ACS Omega ◽

10.1021/acsomega.1c01824 ◽

2021 ◽

Author(s):

Dong Hyun Kim ◽

Seung Jae Kwak ◽

Jae Hun Jeong ◽

Suyoung Yoo ◽

Sang Ki Nam ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Silicon Dioxide ◽

Force Field ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Field

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Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulation

Acta Materialia ◽

10.1016/s1359-6454(03)00213-1 ◽

2003 ◽

Vol 51 (13) ◽

pp. 3885-3893 ◽

Cited By ~ 17

Author(s):

H.R. Gong ◽

L.T. Kong ◽

W.S. Lai ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Phase Formation ◽

Ab Initio Calculation ◽

Metastable Phase ◽

Ion Beam ◽

Dynamics Simulation ◽

Ion Beam Mixing ◽

Metastable Phase Formation

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