Solvent effects on a derivative of 1,3,4-oxadiazole tautomerization reaction in water: A reaction density functional theory study

Chemical Engineering Science ◽

10.1016/j.ces.2019.115380 ◽

2020 ◽

Vol 213 ◽

pp. 115380 ◽

Author(s):

Weiqiang Tang ◽

Hongping Yu ◽

Cheng Cai ◽

Teng Zhao ◽

Changjie Lu ◽

...

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reaction In Water

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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 ◽

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 ◽

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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 ◽

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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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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Solvent effects for CO and H2 adsorption on Cu2O (111) surface: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2009.10.067 ◽

2010 ◽

Vol 256 (8) ◽

pp. 2357-2362 ◽

Author(s):

Zhijun Zuo ◽

Wei Huang ◽

Peide Han ◽

Zhihong Li

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Density Functional Theory Study of Solvent Effects on the Structure and Vibrational Frequencies of Tetranitrotetraazabicyclooctane “bicyclo-HMX”

Journal of the Chinese Chemical Society ◽

10.1002/jccs.200500061 ◽

2005 ◽

Vol 52 (3) ◽

pp. 405-413 ◽

Author(s):

Ling Qiu ◽

Xue-Hai Ju ◽

He-Ming Xiao

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory

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Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system

Journal of Photonics for Energy ◽

10.1117/1.jpe.8.032215 ◽

2018 ◽

Vol 8 (03) ◽

pp. 1

Author(s):

Kangmin Liu ◽

Hao Li ◽

Sergei Tretiak ◽

Vladimir Chernyak

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Band Gap ◽

Organic Photovoltaics ◽

Solvent Effects ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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A reaction density functional theory study of solvent effects on keto-enol tautomerism and isomerization in pyruvic acid

Chinese Journal of Chemical Engineering ◽

10.1016/j.cjche.2020.08.003 ◽

2020 ◽

Author(s):

Changjie Lu ◽

Weiqiang Tang ◽

Zijiang Dou ◽

Peng Xie ◽

Xiaofei Xu ◽

...

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Pyruvic Acid ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-012-1495-z ◽

2012 ◽

Vol 18 (12) ◽

pp. 5107-5111 ◽

Author(s):

Zhi-Jun Zuo ◽

Pei-De Han ◽

Jian-Shui Hu ◽

Wei Huang

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Methanol Adsorption ◽

Surface Hydroxyls ◽

Effect Of Surface

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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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Solvent effects on adsorption of CO over CuCl(111) surface: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2010.04.079 ◽

2010 ◽

Vol 256 (22) ◽

pp. 6717-6722 ◽

Author(s):

Riguang Zhang ◽

Lixia Ling ◽

Baojun Wang ◽

Wei Huang

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Adsorption Of Co

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