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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
April 13, 2013
Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2',4'-difluoroacetophenone by HF and DFT calculations
K Parimala, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
July 2, 2005
Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations
V Krishnakumar, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
November 9, 2013
Quantum chemical studies, natural bond orbital analysis and thermodynamic function of 2,5-dichlorophenylisocyanate
S Saravanan, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
February 8, 2014
FT-IR, FT-Raman and DFT study of 3,3'-bis (trifluoromethyl) benzophenone and its biological activity with other halogen (Cl, Br) atoms
G Mahalakshmi, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
May 13, 2014
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods
S Saravanan, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
March 28, 2015
Assessment of long-range corrected and conventional DFT functional for the prediction of second--order NLO properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline--a vibrational spectroscopy study
K Anitha, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
May 3, 2005
FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline
V Krishnakumar, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
February 19, 2013
Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole
V Balachandran, V Karunakaran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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March 25, 2014
Experimental and theoretical investigation of the molecular structure, conformational stability, hyperpolarizability, electrostatic potential, thermodynamic properties and NMR spectra of pharmaceutical important molecule: 4'-methylpropiophenone
V Karunakaran, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
March 26, 2014
Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid
V Balachandran, V Karunakaran
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Search research articles
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Showing results (11-20 of 100) with videos related to
Sort By:
Page
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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
April 13, 2013
Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2',4'-difluoroacetophenone by HF and DFT calculations
K Parimala, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
July 2, 2005
Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations
V Krishnakumar, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
November 9, 2013
Quantum chemical studies, natural bond orbital analysis and thermodynamic function of 2,5-dichlorophenylisocyanate
S Saravanan, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
February 8, 2014
FT-IR, FT-Raman and DFT study of 3,3'-bis (trifluoromethyl) benzophenone and its biological activity with other halogen (Cl, Br) atoms
G Mahalakshmi, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
May 13, 2014
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods
S Saravanan, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
March 28, 2015
Assessment of long-range corrected and conventional DFT functional for the prediction of second--order NLO properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline--a vibrational spectroscopy study
K Anitha, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
May 3, 2005
FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline
V Krishnakumar, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
February 19, 2013
Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole
V Balachandran, V Karunakaran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
March 25, 2014
Experimental and theoretical investigation of the molecular structure, conformational stability, hyperpolarizability, electrostatic potential, thermodynamic properties and NMR spectra of pharmaceutical important molecule: 4'-methylpropiophenone
V Karunakaran, V Balachandran
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
March 26, 2014
Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid
V Balachandran, V Karunakaran
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of 10