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V Krishnakumar

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TOP 3
L Guru Prasad; V Krishnakumar; R Nagalakshmi
Growth and characterization of semi-organic nonlinear optical crystal: Sodium 2,4-dinitrophenolate monohydrate.
V Krishnakumar; R Mathammal; R Sangeetha; D Barathi
Density functional theory, comparative vibrational spectroscopic studies, HOMO-LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene.
N Prabavathi; A Nilufer; V Krishnakumar
Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione.

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All Publications

2013: L Guru Prasad; V Krishnakumar; R Nagalakshmi
Growth and characterization of semi-organic nonlinear optical crystal: Sodium 2,4-dinitrophenolate monohydrate.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2013;110():377-82.
2013: V Krishnakumar; R Mathammal; R Sangeetha; D Barathi
Density functional theory, comparative vibrational spectroscopic studies, HOMO-LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2013;104():77-86.
2012: N Prabavathi; A Nilufer; V Krishnakumar
Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012;99():292-302.
2012: N Sudharsana; G Subramanian; V Krishnakumar; R Nagalakshmi
Growth and characterization of anilinium hydrogen sulfate (AHS) single crystals: an organic nonlinear optical material.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012;97():798-805.
2012: V Krishnakumar; M Kumar; N Prabavathi; R Mathammal
Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO-LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012;97():144-54.
2012: N Prabavathi; V Krishnakumar; A Nilufer; L Akilandeswari
Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012;96():226-41.
2012: N Prabavathi; A Nilufer; V Krishnakumar
Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO-LUMO analysis of 2-quinoxaline carboxylic acid.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012;92():325-35.
2012: V Krishnakumar; K Murugeswari; N Prabavathi; R Mathammal
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012;91():1-10.
2011: V Krishnakumar; N Jayamani; R Mathammal
Molecular structure, vibrational spectral studies of pyrazole and 3,5-dimethyl pyrazole based on density functional calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2011;79(5):1959-68.
2010: L Guru Prasad; V Krishnakumar; M Jothi; R Nagalakshmi
Spectroscopic and physicochemical studies on organic crystal of brucine hydrogen maleate pentahydrate.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2010;77(1):87-91.
2010: V Krishnakumar; N Prabavathi
Structure and vibrational frequencies of 6,7-dimethoxy-1,4-dihydro-1,3-quinoxalinedione based on density functional theory calculations: The role of pi-electron conjugation and back-donation.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2010;77(1):238-47.
2010: V Krishnakumar; S Manohar; R Nagalakshmi
Semiorganic nonlinear optical L-lysine sulphate growth and characterization.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2010;75(5):1394-7.
2010: R Parimaladevi; C Sekar; V Krishnakumar
The effect of nitric acid (HNO3) on growth, spectral, thermal and dielectric properties of triglycine sulphate (TGS) crystal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2010;75(2):617-23.
2009: R Parimaladevi; C Sekar; V Krishnakumar
Growth, spectral studies, thermal and dielectric aspects of L-lysine doped triglycine sulpho phosphate (TGSP) crystals.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2009;74(1):248-52.
2009: V Krishnakumar; N Prabavathi
Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2009;74(1):154-61.
2009: V Krishnakumar; N Prabavathi
Analysis of vibrational spectra of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2009;72(4):738-42.
2009: V Krishnakumar; N Prabavathi
Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2009;72(4):743-7.
2009: V Krishnakumar; N Surumbarkuzhali; S Muthunatesan
Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2009;71(5):1810-3.
2008: V Krishnakumar; S Dheivamalar
Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(2):465-70.
2008: V Krishnakumar; S Sivakumar; R Nagalakshmi; S Bhuvaneswari; M Rajaboopathi
Effect of doping an organic molecule ligand on TGS single crystals.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(2):480-5.
2008: G Eazhilarasi; R Nagalakshmi; V Krishnakumar
Studies on crystal growth, vibrational and optical properties of organic nonlinear optical crystal: p-aminoazobenzene.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(2):502-7.
2008: V Krishnakumar; R Nagalakshmi; S Manohar; L Kocsis
Probes on L-lysine monohydrochloride dihydrate: a semiorganic nonlinear optical crystal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(2):471-9.
2008: V Krishnakumar; N Prabavathi
Simulation of IR and Raman spectral based on scaled DFT force fields: a case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(2):449-57.
2008: V Krishnakumar; S Manohar; R Nagalakshmi
Crystal growth and characterization of N-hydroxyphthalimide (C8H5NO3) crystal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(1):110-5.
2008: V Krishnakumar; S Sivakumar; R Nagalakshmi
Investigations on the physicochemical properties of the nonlinear optical crystal for blue green laser generation.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(1):119-24.
2008: V Krishnakumar; N Prabavathi; S Muthunatesan
Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;70(5):991-6.
2008: V Krishnakumar; R Mathammal; S Muthunatesan
Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;70(1):201-9.
2008: V Krishnakumar; R Mathammal; S Muthunatesan
FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;70(1):210-6.
2008: V Krishnakumar; N Prabavathi; S Muthunatesan
Density functional theory calculations and vibrational spectra of 6-methyl 1,2,3,4-tetrahyroquinoline.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;69(3):853-9.
2008: V Krishnakumar; N Prabavathi; S Muthunatesan
Structure and vibrational frequencies of 1-naphthaldehyde based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;69(2):528-33.
2008: V Krishnakumar; R Ramasamy
Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;69(1):8-17.
2007: V Krishnakumar; Gábor Keresztury; Tom Sundius; S Seshadri
Density functional theory study of vibrational spectra and assignment of fundamental vibrational modes of 1-methyl-4-piperidone.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(3):845-50.
2007: V Krishnakumar; S Seshadri; S Muthunatasen
Analysis of vibrational spectra of 5,6-dimethyl benzimidazole based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(3):811-6.
2007: V Krishnakumar; S Dheivamalar
Density functional theory studies on tautomeric stability and infrared and Raman spectra of some purine derivatives.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(3):823-32.
2007: V Krishnakumar; R Nagalakshmi
Crystal growth and characterization of K[CS(NH2)2]4Br--A semiorganic non-linear optical crystal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(3):443-53.
2007: V Krishnakumar; S Seshadri
Scaled quantum chemical calculations and FT-IR, FT-Raman spectral analysis of 2-methyl piperazine.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(3):833-8.
2007: V Krishnakumar; C Ramachandraraja; R S Sundararajan
Crystal growth and vibrational spectroscopic studies of the semiorganic non-linear optical crystal--bisthiourea magnesium sulphate.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(1):113-6.
2007: V Krishnakumar; S Muthunatesan
DFT studies of the structure and vibrational assignments of 4-hydroxy quinazoline and 2-hydroxy benzimidazole.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;66(4-5):1082-90.
2007: V Krishnakumar; R Ramasamy
Vibrational spectra and structure of 5,6-diamino uracil and 5,6-dihydro-5-methyl uracil by density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;66(2):503-11.
2006: V Krishnakumar; S Muthunatesan
FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2006;65(3-4):818-25.
2006: V Krishnakumar; S Dheivamalar; R John Xavier; V Balachandran
Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2006;65(1):147-54.
2006: V Krishnakumar; R Nagalakshmi
Polarised Raman and infrared spectral analysis of L-alanine oxalate (C5H9NO6)--a non-linear optical single crystal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2006;64(3):736-43.
2006: V Krishnakumar; R John Xavier
Molecular and vibrational structure of 2-mercapto pyrimidine and 2,4-diamino-6-hydroxy-5-nitroso pyrimidine: FT-IR, FT-Raman and quantum chemical calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2006;63(2):454-63.
2006: V Krishnakumar; V Balachandran
Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2006;63(2):464-76.
2005: V Krishnakumar; V Balachandran; T Chithambarathanu
Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;62(4-5):918-25.
2005: V Krishnakumar; R John Xavier; T Chithambarathanu
Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;62(4-5):931-9.
2005: V Krishnakumar; S Muthunatesan; Gábor Keresztury; Tom Sundius
Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;62(4-5):1081-8.
2005: V Krishnakumar; R Ramasamy
Scaled quantum chemical studies of the structure and vibrational spectra of 2-(methylthio) benzimidazole.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;62(1-3):570-7.
2005: V Krishnakumar; R Nagalakshmi; P Kavitha
Growth and vibrational spectroscopic studies of pure and yttrium doped single crystals of trisodium barium pentachloride dihydrate.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(11-12):2724-9.
2005: V Krishnakumar; R Ramasamy
Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(11-12):2526-32.
2005: V Krishnakumar; V Balachandran
DFT studies, vibrational spectra and conformational stability of 4-hydroxy-3-methylacetophenone and 4-hydroxy-3-methoxyacetophenone.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(11-12):2510-25.
2005: V Krishnakumar; V Balachandran
FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(8):1811-9.
2005: V Krishnakumar; R John Xavier
Vibrational analysis of 1,4-diaminoanthraquinone and 1,5-dichloroanthraquinone. A joint FTIR, FT-Raman and scaled quantum mechanical study.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(8):1799-809.
2005: V Krishnakumar; R Nagalakshmi; P Janaki
Growth and spectroscopic characterization of a new organic nonlinear optical crystal--8-hydroxyquinoline.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(6):1097-103.
2005: V Krishnakumar; V Balachandran
Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cytosines based on density functional theory calculations.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(5):1001-6.
2005: V Krishnakumar; R Ramasamy
DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(4):673-83.
2005: V Krishnakumar; R Nagalakshmi
Crystal growth and vibrational spectroscopic studies of the semiorganic non-linear optical crystal--bisthiourea zinc chloride.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(3):499-507.
2005: V Krishnakumar; R John Xavier
Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(1-2):253-60.
2005: V Krishnakumar; S Muthunatesan
Density functional study and the vibrational spectra of 4-chloro-5-fluoro-1,2-phenylenediamine.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2005;61(1-2):199-204.
2004: V Krishnakumar; R Nagalakshmi
Polarised infrared and Raman studies of YCa4O(BO3)3 a non-linear optical single crystal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2004;60(12):2733-9.
2004: V Krishnakumar; R John Xavier
FT Raman and FT-IR spectral studies of 3-mercapto-1,2,4-triazole.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2004;60(3):709-14.