The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods

Physical Chemistry Chemical Physics ◽

10.1039/b212590k ◽

2003 ◽

Vol 5 (10) ◽

pp. 2001 ◽

Cited By ~ 25

Author(s):

Guntram Rauhut ◽

Hans-Joachim Werner

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Electron Correlation ◽

Density Functional ◽

Theoretical Study ◽

Local Electron ◽

Functional Theory ◽

Correlation Methods

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An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.08.019 ◽

2008 ◽

Vol 70 (3) ◽

pp. 664-673 ◽

Cited By ~ 59

Author(s):

M. Kurt ◽

T.R. Sertbakan ◽

M. Özduran

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Density Functional Theory Calculations ◽

Functional Theory

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An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.03.050 ◽

2008 ◽

Vol 874 (1-3) ◽

pp. 159-169 ◽

Cited By ~ 25

Author(s):

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Acid Molecule ◽

Functional Theory ◽

Hartree Fock

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An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

10.1063/1.5033200 ◽

2018 ◽

Cited By ~ 6

Author(s):

Sudhir M. Hiremath ◽

C. S. Hiremath ◽

S. S. Khemalapure ◽

N. R. Patil

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Boronic Acid ◽

Density Functional ◽

Theoretical Study ◽

Density Functional Theory Calculations ◽

Functional Theory

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Novel Electron Correlation Methods: Multiconfigurational Density Functional Theory.

10.21236/ada329569 ◽

1997 ◽

Author(s):

Murco N. Ringnalda

Keyword(s):

Density Functional Theory ◽

Electron Correlation ◽

Density Functional ◽

Functional Theory ◽

Correlation Methods

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An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.10.004 ◽

2008 ◽

Vol 885 (1-3) ◽

pp. 28-35 ◽

Cited By ~ 78

Author(s):

Mehmet Karabacak ◽

Mehmet Çınar ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Hartree Fock

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Conformational stabilities, rotational barriers, and vibrational spectra of 2-pyrrolecarboxaldehyde and 3-pyrrolecarboxaldehyde calculated using density functional theory

Журнал структурной химии ◽

10.26902/jsc_id39178 ◽

2019 ◽

Vol 60 (2) ◽

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Rotational Barriers

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Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra

Journal of Infrared Millimeter and Terahertz Waves ◽

10.1007/s10762-020-00700-7 ◽

2020 ◽

Vol 41 (11) ◽

pp. 1411-1429 ◽

Cited By ~ 1

Author(s):

Peter A. Banks ◽

Zihui Song ◽

Michael T. Ruggiero

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Low Frequency ◽

Functional Theory

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Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory

Science in China Series B Chemistry ◽

10.1007/s11426-009-0256-z ◽

2009 ◽

Vol 52 (11) ◽

pp. 1973-1979

Author(s):

YuHong Yang ◽

XuRi Huang ◽

ChiaChung Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Cn Radicals

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Electron correlation and the self-interaction error of density functional theory

Molecular Physics ◽

10.1080/00268970110111788 ◽

2002 ◽

Vol 100 (11) ◽

pp. 1771-1790 ◽

Cited By ~ 141

Author(s):

VICTOR POLO ◽

ELFI KRAKA ◽

DIETER CREMER

Keyword(s):

Density Functional Theory ◽

Electron Correlation ◽

Density Functional ◽

The Self ◽

Functional Theory

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A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02047a ◽

2021 ◽

Vol 23 (37) ◽

pp. 21078-21086

Author(s):

Tomomi Shimazaki ◽

Masanori Tachikawa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Dye Molecules ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

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