Modeling Complex Solvent Effects on the Optical Rotation of Chiral Molecules: A Combined Molecular Dynamics and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c00803 ◽

2021 ◽

Author(s):

Ruhee D’Cunha ◽

T. Daniel Crawford

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Study ◽

Chiral Molecules ◽

Functional Theory

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The role of citric acid and ascorbic acid in morphology control of palladium nanocrystals: A molecular dynamics and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.07.019 ◽

2016 ◽

Vol 659 ◽

pp. 159-163 ◽

Cited By ~ 5

Author(s):

Jeffrey Yue ◽

Zheng Du ◽

Minhua Shao

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ascorbic Acid ◽

Citric Acid ◽

Density Functional ◽

Morphology Control ◽

Density Functional Theory Study ◽

Functional Theory

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Novel fluorescent antifolates that target folate receptors α and β: Molecular dynamics and density functional theory study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.07.011 ◽

2018 ◽

Vol 85 ◽

pp. 40-47 ◽

Cited By ~ 5

Author(s):

Cuihong Wang ◽

Yue Jiang ◽

Meiling Zhang ◽

Xuening Fei ◽

Yingchun Gu

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Folate Receptors

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Cited By ~ 1

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene–Sulfonamide: a Density Functional Theory Study

Brazilian Journal of Physics ◽

10.1007/s13538-016-0419-2 ◽

2016 ◽

Vol 46 (4) ◽

pp. 371-383 ◽

Cited By ~ 5

Author(s):

Nadia Benhalima ◽

Nourdine Boukabcha ◽

Ömer Tamer ◽

Abdelkader Chouaih ◽

Davut Avcı ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nlo Properties

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A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects

Theoretical Chemistry Accounts ◽

10.1007/s002140000177 ◽

2000 ◽

Vol 105 (1) ◽

pp. 39-45 ◽

Cited By ~ 6

Author(s):

David De Corte ◽

Carl-Wilhelm Schläpfer ◽

Claude Daul

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Conformational Properties

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Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.9b02535 ◽

2019 ◽

Vol 58 (40) ◽

pp. 18848-18854 ◽

Cited By ~ 4

Author(s):

Kun Jiang ◽

Lei Liu ◽

Xiaomin Liu ◽

Xiaochun Zhang ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Hydrogen Bond ◽

Ionic Liquids ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Imidazolium Ionic Liquids ◽

The Relationship ◽

Insight Into

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Hydrogen and deuterium adsorption on uranium decorated graphene nanosheets: A combined molecular dynamics and density functional theory study

Current Applied Physics ◽

10.1016/j.cap.2019.02.011 ◽

2019 ◽

Vol 19 (4) ◽

pp. 536-541 ◽

Cited By ~ 2

Author(s):

Zahra Ghalami ◽

Vanik Ghoulipour ◽

Alireza Khanchi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Graphene Nanosheets ◽

Density Functional Theory Study ◽

Functional Theory

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An ab Initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates

Inorganic Chemistry ◽

10.1021/ic0608391 ◽

2006 ◽

Vol 45 (18) ◽

pp. 7464-7479 ◽

Cited By ~ 7

Author(s):

Nicholas J. Mosey ◽

Tom K. Woo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Density Functional Theory Study ◽

Functional Theory

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Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study

Molecular Simulation ◽

10.1080/08927020802178591 ◽

2008 ◽

Vol 34 (10-15) ◽

pp. 1065-1072 ◽

Cited By ~ 14

Author(s):

Juan J. Mateo ◽

Donald A. Tryk ◽

Carlos R. Cabrera ◽

Yasuyuki Ishikawa

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Underpotential Deposition ◽

Density Functional Theory Study ◽

Functional Theory

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Ligand and Solvent Effects on the Structural and Optical Properties of Au13L8 3+ Clusters: a Density Functional Theory Study

Journal of the Brazilian Chemical Society ◽

10.21577/0103-5053.20190041 ◽

2019 ◽

Author(s):

Edna Machado ◽

Nailton Rodrigues ◽

Marcus Prado ◽

José Dutra ◽

Nivan da Costa ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Structural And Optical Properties ◽

Functional Theory

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