Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation

Bin Fang; Tianjun Wang; Xian Chen; Tan Jin; Ruiting Zhang; Wei Zhuang

doi:10.1021/acs.jpcb.5b06541

Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b06541 ◽

2015 ◽

Vol 119 (38) ◽

pp. 12390-12396 ◽

Cited By ~ 10

Author(s):

Bin Fang ◽

Tianjun Wang ◽

Xian Chen ◽

Tan Jin ◽

Ruiting Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Dynamics Simulation ◽

Ester Carbonyl

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Vibrational spectra and anharmonic effects in crystals studied by molecular dynamics simulation

10.1063/1.4772130 ◽

2012 ◽

Cited By ~ 1

Author(s):

E. B. Dolgusheva ◽

V. Yu. Trubitsin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Dynamics Simulation ◽

Anharmonic Effects

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Molecular Dynamics Simulation of the Vibrational Spectra of Stearic Acid Monolayers at the Air/Water Interface

Langmuir ◽

10.1021/la9808723 ◽

1999 ◽

Vol 15 (10) ◽

pp. 3589-3594 ◽

Cited By ~ 9

Author(s):

Emiko Okamura ◽

Nobuhiro Fukushima ◽

Soichi Hayashi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Stearic Acid ◽

Vibrational Spectra ◽

Dynamics Simulation ◽

Water Interface ◽

Air Water Interface

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Molecular structure and vibrational spectra at water/poly(2-methoxyethylacrylate) and water/poly(methyl methacrylate) interfaces: A molecular dynamics simulation study

The Journal of Chemical Physics ◽

10.1063/1.5074144 ◽

2019 ◽

Vol 150 (4) ◽

pp. 044707 ◽

Cited By ~ 5

Author(s):

Sho Kishinaka ◽

Akihiro Morita ◽

Tatsuya Ishiyama

Keyword(s):

Molecular Structure ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Methyl Methacrylate ◽

Simulation Study ◽

Vibrational Spectra ◽

Dynamics Simulation ◽

Poly Methyl Methacrylate

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Molecular Dynamics Simulation with the Charge Response Kernel: Vibrational Spectra of Liquid Water andN-Methylacetamide in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp013773y ◽

2002 ◽

Vol 106 (13) ◽

pp. 3466-3476 ◽

Cited By ~ 46

Author(s):

Satoru Iuchi ◽

Akihiro Morita ◽

Shigeki Kato

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Liquid Water ◽

Dynamics Simulation

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Molecular dynamics simulation of liquid methanol. II. Unified assignment of infrared, raman, and sum frequency generation vibrational spectra in methyl C–H stretching region

The Journal of Chemical Physics ◽

10.1063/1.3514146 ◽

2011 ◽

Vol 134 (2) ◽

pp. 024510 ◽

Cited By ~ 36

Author(s):

Vladimir V. Sokolov

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Sum Frequency Generation ◽

Dynamics Simulation ◽

Sum Frequency ◽

Frequency Generation

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Recent molecular dynamics simulation studies on ice. Vibrational spectra of ice.

Journal of the Japanese Society of Snow and Ice ◽

10.5331/seppyo.58.251 ◽

1996 ◽

Vol 58 (3) ◽

pp. 251-253

Author(s):

Hidenosuke ITOH

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Dynamics Simulation ◽

Simulation Studies

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Journal of Visualized Experiments ◽

10.3791/60539 ◽

2020 ◽

Author(s):

Yogeshwaran Krishnan ◽

Aaron Byrne ◽

Niall J. English

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Dynamics Simulation ◽

Empirical Potential

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Molecular dynamics simulation of liquid water along the coexistence curve: Hydrogen bonds and vibrational spectra

The Journal of Chemical Physics ◽

10.1063/1.471932 ◽

1996 ◽

Vol 105 (2) ◽

pp. 639-649 ◽

Cited By ~ 187

Author(s):

J. Martí ◽

J. A. Padro ◽

E. Guàrdia

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Hydrogen Bonds ◽

Vibrational Spectra ◽

Liquid Water ◽

Coexistence Curve ◽

Dynamics Simulation

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Vibrational Spectra of Methane Clathrate Hydrates from Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp060471t ◽

2006 ◽

Vol 110 (13) ◽

pp. 6428-6431 ◽

Cited By ~ 43

Author(s):

Jeffery A. Greathouse ◽

Randall T. Cygan ◽

Blake A. Simmons

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Spectra ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Methane Clathrate

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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