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 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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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study

Molecular Simulation ◽

10.1080/08927020701632862 ◽

2008 ◽

Vol 34 (5) ◽

pp. 567-574 ◽

Author(s):

H. Arslan ◽

A. Demircan

Keyword(s):

Density Functional Theory ◽

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 on the structure and vibrational frequencies of glycylglycine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.08.009 ◽

2008 ◽

Vol 70 (2) ◽

pp. 301-306 ◽

Author(s):

Bin Zhao ◽

Chun Wang ◽

Shulei Zhao ◽

Mei Qin ◽

Zhengyu Zhou ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory

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Structures and vibrational frequencies of ethylphosphine: post-Hartree–Fock and density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00165-3 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 9-17 ◽

Author(s):

Aiping Fu ◽

Dongmei Du ◽

Zhengyu Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory ◽

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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 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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