| Molecular orbital studies (hardness, chemical potential, electrophilicity, and first electron excitation), vibrational investigation and theoretical NBO analysis of 2-hydroxy-5 … A Nataraj, V Balachandran, T Karthick Journal of Molecular Structure 1031, 221-233, 2013 | 100 | 2013 |
| FT-Raman, FT-IR, UV spectra and DFT and ab initio calculations on monomeric and dimeric structures of 3, 5-pyridinedicarboxylic acid A Nataraj, V Balachandran, T Karthick, M Karabacak, A Atac Journal of Molecular Structure 1027, 1-14, 2012 | 64 | 2012 |
| Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide V Balachandran, A Janaki, A Nataraj Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118, 321-330, 2014 | 53 | 2014 |
| Molecular structure, vibrational spectra, first hyperpolarizability and HOMO–LUMO analysis of p-acetylbenzonitrile using quantum chemical calculation A Nataraj, V Balachandran, T Karthick Journal of Molecular Structure 1038, 134-144, 2013 | 46 | 2013 |
| Rotational isomers, vibrational assignments, HOMO–LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide T Karthick, V Balachandran, S Perumal, A Nataraj Journal of Molecular Structure 1005 (1-3), 202-213, 2011 | 45 | 2011 |
| Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid V Balachandran, A Nataraj, T Karthick Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 104, 114-129, 2013 | 43 | 2013 |
| Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl) benzylbromide M Karnan, V Balachandran, M Murugan, MK Murali, A Nataraj Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 116, 84-95, 2013 | 32 | 2013 |
| Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5 … T Karthick, V Balachandran, S Perumal, A Nataraj Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 107, 72-81, 2013 | 27 | 2013 |
| FT-IR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of 3-nitro-p-toluic acid A Nataraj, V Balachandran, T Karthick Journal of molecular structure 1022, 94-108, 2012 | 26 | 2012 |
| Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent T Beena, L Sudha, A Nataraj, V Balachandran, D Kannan, ... Chemistry Central Journal 11, 1-19, 2017 | 23 | 2017 |
| Spectroscopic studies, HOMO–LUMO and NBO calculations on monomer and dimer conformer of 5-nitrosalicylic acid T Karthick, V Balachandran, S Perumal, A Nataraj Journal of Molecular Structure 1005 (1-3), 192-201, 2011 | 22 | 2011 |
| Density functional study on the structural conformations, intramolecular charge transfer and vibrational spectra of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde A Nataraj, V Balachandran, T Karthick Journal of Molecular Structure 1006 (1-3), 104-112, 2011 | 18 | 2011 |
| Comparative vibrational spectroscopic studies, HOMO–LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations V Balachandran, M Murugan, A Nataraj, M Karnan, G Ilango Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 132, 538-549, 2014 | 17 | 2014 |
| Vibrational spectroscopic studies, molecular orbital calculations and chemical reactivity of 6-nitro-m-toluic acid V Balachandran, T Karthick, S Perumal, A Nataraj Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 92, 137-147, 2012 | 17 | 2012 |
| Comparative theoretical studies on natural atomic orbitals, natural bond orbitals and simulated UV-visible spectra of N-(methyl) phthalimide and N-(2 bromoethyl) phthalimide V Balachandran, T Karthick, S Perumal, A Nataraj NISCAIR-CSIR, India, 2013 | 15 | 2013 |
| Synthesis and characterization of phase-stabilized Gd2FeMnO6 double-Perovskite compound JS Punitha, A Nataraj, V Anbarasu, M Dhilip, KS Kumar Journal of Materials Science: Materials in Electronics 32, 10266-10276, 2021 | 10 | 2021 |
| Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N, N′-diphenyl-6-piperidin-1-yl-[1, 3, 5]-triazine-2, 4-diamine R Kavipriya, HP Kavitha, B Karthikeyan, A Nataraj Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 150, 476-487, 2015 | 8 | 2015 |
| Studies on the DFT calculations and molecular docking of versatile molecular sensor 1-(6-Aminopyridin-2-yl)-3-(4-nitrophenyl) urea KS Kumar, N Haridharan, S Ranjith, A Nataraj Chemical Physics Impact 6, 100139, 2023 | 7 | 2023 |
| Coexistence of two phases in Sr2TiFeO6 double perovskite JS Punitha, M Dhilip, V Anbarasu, A Nataraj, KS Kumar AIP Conference Proceedings 2117 (1), 2019 | 5 | 2019 |
| Quantum chemical determination of molecular geometries, interpretation of FT-IR, FT-Raman spectra and charge transfer properties for N-(2-cyanoethyl)-N-methylaniline B Revathi, A Nataraj, V Balachandran Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 124, 1-11, 2014 | 5 | 2014 |
