V. Krishnakumar

发表

Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene.

K Murugeswari, K. Murugeswari, N. Prabavathi, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic properties, NLO, HOMO-LUMO and NBO of maltol.

V. Krishnakumar, R. Mathammal, D. Barathi, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cytosines based on density functional theory calculations.

V. Balachandran, V. Krishnakumar, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-Raman and FTIR spectra, normal coordinate analysis and ab initio computations of (2-methylphenoxy)acetic acid dimer

R. Kesavamoorthy, C. Ravikumar, I. Joe, 2008 .

Molecular structure, vibrational spectral studies of pyrazole and 3,5-dimethyl pyrazole based on density functional calculations.

V. Krishnakumar, R. Mathammal, N. Jayamani, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Crystal growth and characterization of K[CS(NH2)2]4Br--A semiorganic non-linear optical crystal.

R. Nagalakshmi, V. Krishnakumar, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations.

V. Krishnakumar, R. Mathammal, L. Guru Prasad, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2-fluoro benzamide--a DFT approach.

K. Murugeswari, N. Surumbarkuzhali, V. Krishnakumar, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Investigations on the physicochemical properties of the nonlinear optical crystal for blue green laser generation.

R. Nagalakshmi, V. Krishnakumar, S. Sivakumar, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations.

V Krishnakumar, D Barathi, R Mathammal, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Simulation of IR and Raman spectra based on scaled DFT force fields: a case study of 2-(methylthio)benzonitrile, with emphasis on band assignment

G. Keresztury, T. Sundius, V. Krishnakumar, 2004 .

Polarised Raman and infrared spectral analysis of L-alanine oxalate (C5H9NO6)--a non-linear optical single crystal.

R. Nagalakshmi, V. Krishnakumar, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Effect of doping an organic molecule ligand on TGS single crystals.

S. Bhuvaneswari, R. Nagalakshmi, Rajaboopathi Mani (Marie Curie Postdoctoral Researcher), 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

N. Prabavathi, V. Krishnakumar, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional theory, comparative vibrational spectroscopic studies, HOMO-LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene.

V. Krishnakumar, R. Mathammal, D. Barathi, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide.

V. Balachandran, V. Krishnakumar, T. Chithambarathanu, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Growth and vibrational spectroscopic studies of pure and yttrium doped single crystals of trisodium barium pentachloride dihydrate.

R. Nagalakshmi, V. Krishnakumar, P. Kavitha, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid.

V. Krishnakumar, R. Mathammal, S. Muthunatesan, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations.

V. Krishnakumar, R. Ramasamy, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Crystal growth and vibrational spectroscopic studies of the semiorganic non-linear optical crystal--bisthiourea zinc chloride.

R. Nagalakshmi, V. Krishnakumar, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT Raman and FT-IR spectral studies of 3-mercapto-1,2,4-triazole.

V. Krishnakumar, R. J. Xavier, 2004, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Normal coordinate analysis of 2-mercapto and 4,6-dihydroxy -2-mercapto pyrimidines

V. Krishnakumar, R. J. Xavier, 2003 .

Crystal growth and vibrational spectroscopic studies of the semiorganic non-linear optical crystal--bisthiourea magnesium sulphate.

V. Krishnakumar, R. Sundararajan, C. Ramachandraraja, 2007, Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy.

Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile.

V. Krishnakumar, S. Dheivamalar, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline.

V. Balachandran, V. Krishnakumar, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine.

N. Prabavathi, V. Krishnakumar, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Scaled quantum chemical calculations and FT-IR, FT-Raman spectral analysis of 2-methyl piperazine.

S. Seshadri, V. Krishnakumar, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Growth and spectroscopic characterization of a new organic nonlinear optical crystal--8-hydroxyquinoline.

R. Nagalakshmi, V. Krishnakumar, P. Janaki, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational and normal coordinate analysis of xanthine and hypoxanthine

M. Arivazhagan, V. Krishnakumar, 2004 .

Vibrational spectra and structure of 5,6-diamino uracil and 5,6-dihydro-5-methyl uracil by density functional theory calculations.

V. Krishnakumar, R. Ramasamy, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Crystal growth and characterization of N-hydroxyphthalimide (C8H5NO3) crystal.

R. Nagalakshmi, S. Manohar, V. Krishnakumar, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

V. Krishnakumar, R. John Xavier, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide.

V. Krishnakumar, T. Chithambarathanu, R. J. Xavier, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational analysis of 1,4-diaminoanthraquinone and 1,5-dichloroanthraquinone. A joint FTIR, FT-Raman and scaled quantum mechanical study.

V. Krishnakumar, R. J. Xavier, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline.

V. Krishnakumar, R. Ramasamy, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectral and normal coordinate analysis of 5,6-dihydro-5-methyl uracil

V. Krishnakumar, R. Ramasamy, 2003 .

Normal coordinate analysis of vibrational spectra of 2-methylindoline and 5-hydroxyindane

V. Krishnakumar, R. J. Xavier, 2003 .

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene.

N. Prabavathi, V. Krishnakumar, S. Muthunatesan, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional theory study of vibrational spectra and assignment of fundamental vibrational modes of 1-methyl-4-piperidone.

G. Keresztury, S. Seshadri, T. Sundius, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FTIR, FT-Raman and NMR studies on 2,6-dichlorotoluene and 2-chloro-6-fluorotoluene based on density functional theory.

N. Prabavathi, N. Surumbarkuzhali, V. Krishnakumar, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine.

V. Krishnakumar, R. Ramasamy, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Scaled quantum chemical studies of the structure and vibrational spectra of 2-(methylthio) benzimidazole.

V. Krishnakumar, R. Ramasamy, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

N. Prabavathi, V. Krishnakumar, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Crystallization Kinetics Study on Orthogonal Ordering in N-(p-n-Alkyoxybenzylidene)-p-n-Alkylanilines (nO.m Compounds) by Thermal and Electrical Techniques. Part I

M. M. Madhu Mohan, V. Krishnakumar, T. Chitravel, 2009 .

Vibrational and normal coordinate analysis of thymine hydrochloride

M. Arivazhagan, V. Krishnakumar, 2003 .

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, and 1H) and HOMO–LUMO analysis of 2,4-dimethoxy benzaldehyde (DMBA) and 4-methoxy-3-methyl benzaldehyde (MMBA)

V. Krishnakumar, R. Mathammal, D. Barathi, 2013 .

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.

M Kumar, N. Prabavathi, V Krishnakumar, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine.

V Krishnakumar, S Muthunatesan, V. Krishnakumar, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

N. Prabavathi, V. Krishnakumar, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Structures and Vibrational Frequencies of 1,5-Dimethylnaphthalene and 2,6-Dimethylnaphthalene Based on Density Functional Theory Calculations

V. Krishnakumar, N. Jayamani, S. Sivakumar, 2015 .

Spectroscopic and computational characterizations, Hirshfeld surface investigations, anticancer studies and molecular docking analysis of novel NLO 3-hydroxy-3′,4′,5,7-tetramethoxyflavone

K. Nagarajan, K. Parimala, V. Krishnakumar, 2023, Bulletin of Materials Science.

Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.

V. Krishnakumar, R. J. Xavier, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Normal coordinate analysis of 1-chloroisoquinoline and 2-methyl-8-nitroquinoline

M. Arivazhagan, V. Krishnakumar, 2005 .

Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations.

V. Balachandran, V. Krishnakumar, S. Dheivamalar, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations.

V. Krishnakumar, R. Mathammal, S. Muthunatesan, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO-LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations.

V. Krishnakumar, R. Mathammal, N. R. Monisha, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Analysis of vibrational spectra of 5,6-dimethyl benzimidazole based on density functional theory calculations.

S. Seshadri, V. Krishnakumar, S. Muthunatasen, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

N. Prabavathi, V. Krishnakumar, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional theory calculations and vibrational spectra of 6-methyl 1,2,3,4-tetrahyroquinoline.

N. Prabavathi, V. Krishnakumar, S. Muthunatesan, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Structure and vibrational frequencies of 1-naphthaldehyde based on density functional theory calculations.

N. Prabavathi, V. Krishnakumar, S. Muthunatesan, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations.

V. Balachandran, V. Krishnakumar, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density functional theory study on the structure and vibrational spectra for cyanuric chloride.

V. Krishnakumar, R. Ramasamy, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Scaled quantum chemical studies of the structure and vibrational spectra of 2,4-diaminoquinazoline and 4-amino-2-methylquinoline

V. Krishnakumar, R. J. Xavier, 2005 .

Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile.

N. Surumbarkuzhali, V. Krishnakumar, S. Muthunatesan, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone.

G. Keresztury, T. Sundius, V. Krishnakumar, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.