Comparison of DFT methods for molecular structure and vibration spectra of ofloxacin calculations

Yue Yang; Hongwei Gao

doi:10.1016/j.saa.2011.10.019

Comparison of DFT methods for molecular structure and vibration spectra of ofloxacin calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.10.019 ◽

2012 ◽

Vol 85 (1) ◽

pp. 303-309 ◽

Cited By ~ 9

Author(s):

Yue Yang ◽

Hongwei Gao

Keyword(s):

Molecular Structure ◽

Dft Methods ◽

Vibration Spectra

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Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.01.018 ◽

2012 ◽

Vol 1013 ◽

pp. 111-118 ◽

Cited By ~ 7

Author(s):

Yue Yang ◽

Hongwei Gao

Keyword(s):

Molecular Structure ◽

Dft Methods ◽

Vibration Spectra

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Molecular structure, vibrational spectroscopic, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of N-tert-butoxy carbonyl-L-phenylalanine by DFT methods

Materials Research Innovations ◽

10.1080/14328917.2018.1477544 ◽

2018 ◽

Vol 23 (6) ◽

pp. 330-344 ◽

Cited By ~ 3

Author(s):

B. Raja ◽

V. Balachandran ◽

B. Revathi ◽

K. Anitha

Keyword(s):

Molecular Structure ◽

Thermodynamic Properties ◽

Molecular Orbital ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Frontier Molecular Orbital ◽

Dft Methods ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods

Density Functional Theory ◽

10.1515/9783110568196-008 ◽

2018 ◽

pp. 123-134

Author(s):

Helen P. Kavitha ◽

Lydia Rhyman ◽

Ponnadurai Ramasami

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Dft Methods

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Density functional theory study on the molecular structure and vibration spectra of fenbufen

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.034 ◽

2013 ◽

Vol 101 ◽

pp. 119-126 ◽

Cited By ~ 1

Author(s):

Yue Yang ◽

Hongwei Gao

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vibration Spectra

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Vibration Spectra and Molecular Structure IV. The Infra‐Red Absorption Spectra of the Double and Single Molecules of Formic Acid

The Journal of Chemical Physics ◽

10.1063/1.1750307 ◽

1938 ◽

Vol 6 (9) ◽

pp. 531-534 ◽

Cited By ~ 44

Author(s):

Lyman G. Bonner ◽

Robert Hofstadter

Keyword(s):

Molecular Structure ◽

Formic Acid ◽

Absorption Spectra ◽

Single Molecules ◽

Vibration Spectra ◽

Infra Red

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Vibration Spectra and Molecular Structure V. Infra‐Red Studies on Light and Heavy Acetic Acids

The Journal of Chemical Physics ◽

10.1063/1.1750308 ◽

1938 ◽

Vol 6 (9) ◽

pp. 534-540 ◽

Cited By ~ 41

Author(s):

R. C. Herman ◽

R. Hofstadter

Keyword(s):

Molecular Structure ◽

Vibration Spectra ◽

Infra Red ◽

Acetic Acids

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Erratum and Addendum: Vibration Spectra and Molecular Structure. VII. Further Infra‐Red Studies on the Vapors of Some Carboxylic Acids

The Journal of Chemical Physics ◽

10.1063/1.1750502 ◽

1939 ◽

Vol 7 (8) ◽

pp. 630-630 ◽

Cited By ~ 3

Author(s):

R. C. Herman ◽

R. Hofstadter

Keyword(s):

Molecular Structure ◽

Carboxylic Acids ◽

Vibration Spectra ◽

Infra Red

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Vibration Spectra and Molecular Structure I. General Remarks and a Study of the Spectrum of the OH Group

The Journal of Chemical Physics ◽

10.1063/1.1749790 ◽

1936 ◽

Vol 4 (12) ◽

pp. 772-778 ◽

Cited By ~ 13

Author(s):

R. B. Barnes ◽

L. G. Bonner ◽

E. U. Condon

Keyword(s):

Molecular Structure ◽

Vibration Spectra

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Vibration Spectra and Molecular Structure VIII. Absorption Spectra of Light and Heavy Phenol and Aniline Vapors

The Journal of Chemical Physics ◽

10.1063/1.1750528 ◽

1939 ◽

Vol 7 (9) ◽

pp. 802-805 ◽

Cited By ~ 27

Author(s):

V. Williams ◽

R. Hofstadter ◽

R. C. Herman

Keyword(s):

Molecular Structure ◽

Absorption Spectra ◽

Vibration Spectra

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The molecular structure, geometry, stability, thermal and fundamental modes of vibration of glycine dimer by DFT methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.097 ◽

2013 ◽

Vol 115 ◽

pp. 730-737 ◽

Cited By ~ 5

Author(s):

J. Kishor Kumar ◽

S. Gunasekaran ◽

S. Loganathan ◽

G. Anand ◽

S. Kumaresan

Keyword(s):

Molecular Structure ◽

Dft Methods ◽

Modes Of Vibration ◽

Structure Geometry

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