Experimental and Theoretical Investigations of Molecular Structure and Vibrational Frequencies of Hypericin Molecule

Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone

The Journal of Chemical Physics ◽

10.1063/1.2180775 ◽

2006 ◽

Vol 124 (11) ◽

pp. 114311 ◽

Cited By ~ 62

Author(s):

Osamu Hino ◽

Tomoko Kinoshita ◽

Garnet Kin-Lic Chan ◽

Rodney J. Bartlett

Keyword(s):

Molecular Structure ◽

Vibrational Frequencies ◽

Coupled Cluster

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Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.041 ◽

2013 ◽

Vol 101 ◽

pp. 370-381 ◽

Cited By ~ 13

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

D. Jayarajan ◽

M. Amalanathan ◽

K. Oudayakumar ◽

...

Keyword(s):

Molecular Structure ◽

Biological Activity ◽

Dft Calculations ◽

Natural Bond Orbital ◽

Activity Analysis ◽

Vibrational Frequencies ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Td Dft

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Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Homo Lumo

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Molecular structure, vibrational frequencies and ionization potential of tin dihalides

Chemical Physics Letters ◽

10.1016/0009-2614(86)80056-2 ◽

1986 ◽

Vol 123 (6) ◽

pp. 528-532 ◽

Cited By ~ 14

Author(s):

J.M. Ricart ◽

J. Rubio ◽

F. Illas

Keyword(s):

Molecular Structure ◽

Ionization Potential ◽

Vibrational Frequencies

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The molecular structure of 4-piperidinemethanol in gas, solutions, and solid state: spectral and theoretical investigations

Structural Chemistry ◽

10.1007/s11224-019-01296-y ◽

2019 ◽

Vol 30 (2) ◽

pp. 567-582 ◽

Cited By ~ 2

Author(s):

A. Ya Korneichuk ◽

V. M. Senyavin ◽

G. M. Kuramshina

Keyword(s):

Molecular Structure ◽

Solid State ◽

Theoretical Investigations

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Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.025 ◽

2014 ◽

Vol 122 ◽

pp. 499-511 ◽

Cited By ~ 19

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

C. Yohannan Panicker ◽

Christian Van Alsenoy ◽

Sanaz Ataei ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Homo Lumo

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Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

Chemical Physics Letters ◽

10.1016/0009-2614(88)87131-8 ◽

1988 ◽

Vol 144 (4) ◽

pp. 373-377 ◽

Cited By ~ 27

Author(s):

J. Masip ◽

A. Clotet ◽

J.M. Ricart ◽

F. Illas ◽

J. Rubio

Keyword(s):

Molecular Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Frequencies

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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 coupled-cluster study of the molecular structure, vibrational frequencies, and energetics of COBr+ and BrCO+ cations

The Journal of Chemical Physics ◽

10.1063/1.479631 ◽

1999 ◽

Vol 111 (8) ◽

pp. 3464-3467 ◽

Cited By ~ 1

Author(s):

Bradley A. Flowers ◽

Joseph S. Francisco

Keyword(s):

Molecular Structure ◽

Vibrational Frequencies ◽

Coupled Cluster

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Theoretical investigations on molecular structure and IR frequencies of 4-n-nonyl-4′-cyanobiphenyl in light of experimental results

Journal of Molecular Liquids ◽

10.1016/j.molliq.2010.06.002 ◽

2010 ◽

Vol 156 (2-3) ◽

pp. 187-190 ◽

Cited By ~ 7

Author(s):

Umesh Yadava ◽

Dinesh Kumar Gupta ◽

Mihir Roychoudhury

Keyword(s):

Molecular Structure ◽

Experimental Results ◽

Theoretical Investigations ◽

Ir Frequencies

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