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Ab initio, density functional computations, FT-IR, FT-Raman and molecular geometry of 4-morpholine carbonitrile
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2012.09.081
◽
2013
◽
Vol 101
◽
pp. 148-155
◽
Cited By ~ 5
Author(s):
R. John Xavier
◽
S. Ashok Raj
Keyword(s):
Ab Initio
◽
Density Functional
◽
Molecular Geometry
◽
Ft Ir
◽
Ft Raman
◽
Density Functional Computations
Download Full-text
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FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
Journal of Molecular Structure THEOCHEM
◽
10.1016/j.theochem.2009.10.003
◽
2010
◽
Vol 940
(1-3)
◽
pp. 29-44
◽
Cited By ~ 17
Author(s):
V.K. Rastogi
◽
M. Alcolea Palafox
◽
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◽
G. Tardajos
◽
J.K. Vats
◽
...
Keyword(s):
Ab Initio
◽
Raman Spectra
◽
Vibrational Spectra
◽
Density Functional
◽
Molecular Geometry
◽
Molecular Properties
◽
Atomic Charges
◽
Ft Ir
◽
Ft Raman
◽
Density Functional Computations
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra, molecular geometry, conformational stability and some molecular properties of 1-Bromo-2,3-dimethoxynaphthalene
Journal of Molecular Structure
◽
10.1016/j.molstruc.2014.04.022
◽
2014
◽
Vol 1074
◽
pp. 51-61
◽
Cited By ~ 3
Author(s):
G. Mariappan
◽
N. Sundaraganesan
Keyword(s):
Raman Spectra
◽
Vibrational Spectra
◽
Density Functional
◽
Conformational Stability
◽
Molecular Geometry
◽
Molecular Properties
◽
Ft Ir
◽
Ft Raman
◽
Density Functional Computations
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of 2-hydroxyquinoxaline
Journal of Molecular Structure
◽
10.1016/j.molstruc.2009.10.035
◽
2010
◽
Vol 963
(2-3)
◽
pp. 194-201
◽
Cited By ~ 9
Author(s):
Şenay Yurdakul
◽
Turgay Polat
Keyword(s):
Raman Spectra
◽
Vibrational Spectra
◽
Density Functional
◽
Molecular Geometry
◽
Ft Ir
◽
Ft Raman
◽
Density Functional Computations
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FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone
Journal of Molecular Structure
◽
10.1016/j.molstruc.2014.01.064
◽
2014
◽
Vol 1063
◽
pp. 192-202
◽
Cited By ~ 8
Author(s):
G. Mariappan
◽
N. Sundaraganesan
Keyword(s):
Anticancer Drug
◽
Density Functional
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Nmr Spectra
◽
Molecular Geometry
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Vibrational Assignments
◽
Ft Ir
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Ft Raman
◽
Density Functional Computations
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2011.03.034
◽
2011
◽
Vol 79
(3)
◽
pp. 562-569
◽
Cited By ~ 31
Author(s):
P. Chinna Babu
◽
N. Sundaraganesan
◽
Ö. Dereli
◽
E. Türkkan
Keyword(s):
Raman Spectra
◽
Vibrational Spectra
◽
Density Functional
◽
Molecular Geometry
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Ft Ir
◽
Ft Raman
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Density Functional Computations
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FT-IR, FT-Raman, Molecular Geometry, Vibrational Assignments, Ab-Initio and Density Functional Theory Calculations for 4-hydroxy-2,6-dimethyl pyrimidine
International Journal of Science and Research (IJSR)
◽
10.21275/art20163751
◽
2017
◽
Vol 6
(1)
◽
pp. 483-496
Keyword(s):
Density Functional Theory
◽
Ab Initio
◽
Density Functional
◽
Density Functional Theory Calculations
◽
Molecular Geometry
◽
Functional Theory
◽
Vibrational Assignments
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Ft Ir
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
Chemical Physics
◽
10.1016/j.chemphys.2007.07.032
◽
2007
◽
Vol 340
(1-3)
◽
pp. 17-31
◽
Cited By ~ 86
Author(s):
M. Alcolea Palafox
◽
G. Tardajos
◽
A. Guerrero-Martínez
◽
V.K. Rastogi
◽
D. Mishra
◽
...
Keyword(s):
Raman Spectra
◽
Vibrational Spectra
◽
Density Functional
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Molecular Geometry
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Ft Ir
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Ft Raman
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FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2010.09.002
◽
2010
◽
Vol 77
(5)
◽
pp. 1099-1107
◽
Cited By ~ 31
Author(s):
P.B. Nagabalasubramanian
◽
S. Periandy
Keyword(s):
Density Functional Theory
◽
Ab Initio
◽
Density Functional
◽
Density Functional Theory Calculations
◽
Molecular Geometry
◽
Functional Theory
◽
Vibrational Assignments
◽
Ft Raman
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FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine)
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2014.08.060
◽
2015
◽
Vol 137
◽
pp. 625-640
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Cited By ~ 16
Author(s):
J.S. Singh
Keyword(s):
Ab Initio
◽
Raman Spectra
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Vibrational Spectra
◽
Density Functional
◽
Ir And Raman Spectra
◽
Atomic Charges
◽
Ft Ir
◽
Ir And Raman
◽
Density Functional Computations
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The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2013.12.037
◽
2014
◽
Vol 123
◽
pp. 230-240
◽
Cited By ~ 6
Author(s):
E. Elamurugu Porchelvi
◽
S. Muthu
Keyword(s):
Ab Initio
◽
Density Functional
◽
Function Analysis
◽
Density Functional Method
◽
Functional Method
◽
Fukui Function
◽
First Order
◽
Ft Ir
◽
Ab Initio Hf
◽
Ft Raman
Download Full-text
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