Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

Grant D. Smith; Chakravarthy Ayyagari; Richard L. Jaffe; Matthew Pekny; Aaron Bernarbo

doi:10.1021/jp9808936

Conformations of 2,4-Diphenylpentane: A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

The Journal of Physical Chemistry A ◽

10.1021/jp9808936 ◽

1998 ◽

Vol 102 (24) ◽

pp. 4694-4702 ◽

Cited By ~ 17

Author(s):

Grant D. Smith ◽

Chakravarthy Ayyagari ◽

Richard L. Jaffe ◽

Matthew Pekny ◽

Aaron Bernarbo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Gas Phase ◽

Simulation Study ◽

Dynamics Simulation

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Gas Phase Protein Folding Triggered by Proton Stripping Generates Inside-Out Structures: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c01934 ◽

2020 ◽

Vol 124 (18) ◽

pp. 3667-3677

Author(s):

Alexander I. M. Sever ◽

Lars Konermann

Keyword(s):

Molecular Dynamics ◽

Protein Folding ◽

Molecular Dynamics Simulation ◽

Gas Phase ◽

Simulation Study ◽

Dynamics Simulation ◽

Phase Protein ◽

Inside Out

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Interface Behaviors of Acetylene and Ethylene Molecules with 1-Butyl-3-methylimidazolium Acetate Ionic Liquid: A Combined Quantum Chemistry Calculation and Molecular Dynamics Simulation Study

ACS Applied Materials & Interfaces ◽

10.1021/am301796w ◽

2012 ◽

Vol 4 (12) ◽

pp. 6646-6653 ◽

Cited By ~ 15

Author(s):

Hao Xu ◽

Zhe Han ◽

Dongju Zhang ◽

Jinhua Zhan

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Simulation Study ◽

Dynamics Simulation ◽

Quantum Chemistry Calculation ◽

Chemistry Calculation

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Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

The Journal of Physical Chemistry B ◽

10.1021/jp809614h ◽

2009 ◽

Vol 113 (6) ◽

pp. 1763-1776 ◽

Cited By ~ 173

Author(s):

Oleg Borodin ◽

Grant D. Smith

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Simulation Study ◽

Dimethyl Carbonate ◽

Ethylene Carbonate ◽

Dynamics Simulation

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Influence of the carrier gas on the formation of iron nano-particles from the gas phase: A molecular dynamics simulation study

Computational Materials Science ◽

10.1016/j.commatsci.2004.07.008 ◽

2006 ◽

Vol 35 (3) ◽

pp. 210-215 ◽

Cited By ~ 17

Author(s):

N. Lümmen ◽

T. Kraska

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Gas Phase ◽

Simulation Study ◽

Nano Particles ◽

Dynamics Simulation ◽

Carrier Gas

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Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Dynamics Simulation

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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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Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽

Dynamics Simulation

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Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study

Scientific Reports ◽

10.1038/s41598-018-24041-7 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 6

Author(s):

Xi Zhuo Jiang ◽

Muye Feng ◽

Yiannis Ventikos ◽

Kai H. Luo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Endothelial Glycocalyx ◽

Complex Structures

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Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116622 ◽

2021 ◽

pp. 116622

Author(s):

Šárka Dědičová ◽

Jan Dočkal ◽

Filip Moučka ◽

Jan Jirsák

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Electric Field ◽

Simulation Study ◽

Strong Electric Field ◽

Dynamics Simulation

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