DR. ONKAR PRASAD

Professor

Quantum Chemistry

Physics

Basic Details

DR. ONKAR PRASAD
52070297
Professor
Physics

Qualification Details

S.No. Qualification Name Of University Passing Year
1 Ph.D. Lucknow University 1996
2 M.Sc. Lucknow University 1987
3 B.Sc. Lucknow University 1985

Positions Held

S.No. Employer Designation Employment Period
Date from Date to
1 O1496Registrar, University of Lucknow Professor 24/04/1990 Presently Working

Academic Details

Recent Significant Publications, Articles, Cases

S.No. Title Journal Volume/Issue Year
1 O4562Thermodynamic, spectroscopic and DFT studies of binary mixtures of poly (vinylpyrrolidone)(PVP) with ethanol, 1-propanol and 1-butanol Journal of Molecular Liquids 299, 112237 2020
2 O4563Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid Molecular Simulation 45 (13), 1029-1043 2019
3 O4565A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate Journal of Molecular Structure 1137, 725-741 2017
4 O4564First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds Journal of Molecular Structure 1143, 204-216 2017
5 O4566Structural and Spectroscopic Analysis of Indole-3-Carbinol by First Principle Calculations Int J Chem Sci 15 (4), 212 2017
6 O45699. Investigations on Molecular Structure, Electronic Properties, NLO Properties and Comparison of Drug-Likeness of Triazolothiadiazole Derivatives by Quantum Methods and QSAR Analysis Reviews in Theoretical Science 4 (1), 85-96 2016
7 O4568Conformational search, spectral analysis and electronic properties of 5-(4-Pyridinyl)-1, 3, 4-thiadiazol-2-amine Journal of Molecular Structure 1108, 112-125 2016
8 O4570Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study Journal of Molecular Structure 1106, 265-276 2016
9 O4567Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles Journal of Molecular Structure 1110, 128-137 2016
10 O4548A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 143, 147-157 2015
11 O4549Conformational and spectroscopic behaviors of 2, 4-xylyl isothiocyanate Journal of Molecular Structure 1087, 113-120 2015
12 O4551Development of certain novel N-(2-(2-(2-oxoindolin-3-ylidene) hydrazinecarbonyl) phenyl)-benzamides and 3-(2-oxoindolin-3-ylideneamino)-2-substituted quinazolin-4 (3H)-ones as CFM-1 analogs: Design, s European Journal of Medicinal Chemistry 92, 191-201 2015
13 O4553Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3, 5-Difluoroaniline Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 135, 283-295 2015
14 O4547Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII) Journal of enzyme inhibition and medicinal chemistry 30 (4), 519-523 2015
15 O4550FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1, 2, 4-triazol-3-yl ]sulfanyl}-N,N-dimethylet Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 140, 1-14 2015
16 O4552Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136, 1205-1215 2015
17 O4572Spectral investigation and theoretical study of zwitterionic and neutral forms of quinolinic acid Journal of Molecular Structure 1095, 100-111 2015
18 O4571Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl) pyrimidine-2, 4 (1H, 3H)-dione using first principles Journal of Molecular Structure 1100, 225-236 2015
19 O4545Structure activity relationship and quantitative structure-activity relationships modeling of antitrypanosomal activities of alkyldiamine cryptolepine derivatives Journal of Computational and Theoretical Nanoscience 12 (9), 2421-2427 2015
20 O4546Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 146, 129-141 2015
21 O4555FT-IR, FT-Raman, NMR, UV and Quantum Chemical Studies on Monomeric and Dimeric Conformations of 3,5-dimethyl-4-methoxybenzoic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 123 ;352–362. 2014
22 O4556Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy 120 ;126–136. 2014
23 O4554Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 124 ;108–123 2014
24 O4557An experimental and theoretical investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra, SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy 115 ; 753–766 2013
25 O4558Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations. SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy 109;298–307 2013
26 O4561Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods Journal of Molecular Structure 1022 ;81–88. 2012
27 O4560Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first Journal of Molecular Structure 1022;49–60. 2012
28 O4559The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 93;33-46 2012

Academic/Administrative Services to the University

S.No. Details
1 O4076Served as Assistant Provost of Balrampur Mangement Hostel; Assistant Superintendent in Examination cell, Assistant Superintendent in CPMT entrance cell.

Teaching Areas / Specialization

S.No. Details
1 O4074Nuclear Physics, Electricity and Magnetism.

Research Areas & Interests

S.No. Details
1 O4075Quantum chemistry, Vibrational spectroscopy, QSAR modelling and Sensors