Dr.S.G. Upgraded Profile final May. 2015 | Page 16

18. Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory,
Spectrochim.Acta Part A, 130, 466-479, 2014.
19. Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and
Mulliken charge analysis of 2-acetoxybenzoic acid, Spectrochim.Acta Part A, 130,
329-336, 2014.
20. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of
N-(4-hydroxyl phenyl) acetamide: A density functional theory, Spectrochim.Acta Part
A, 130, 621-633, 2014.
21. Experimental and theoretical spectroscopic analysis, HOMO-LUMO, and NBO
studies of cyanuric chloride, Spectrochim.Acta Part A, 127, 454-462, 2014.
22. Crystal and molecular structure, conformational, vibrational properties and DFT
calculations of melaminium bis (hydrogen oxalate), Journal of Molecular Structure,
1067, 14-26, 2014.
23. Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FTIR, FT-Raman and quantum chemical calculations, Spectrochim.Acta Part A, 125,
253-263, 2014.
24. Studies of the molecular geometry, vibrational spectra, Frontier molecular orbital,
nonlinear optical and thermodynamics properties of Aceclofenac by quantum
chemical calculations, Spectrochim.Acta Part A, 125, 239-251, 2014.
25. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations,
Spectrochim.Acta Part A, 124, 365-374, 2014.
26. Molecular structure, Mulliken charge, frontier molecular orbital and first
hyperpolarizability analysis on 2-nitroaniline and 4-methoxy-2-nitroaniline using
density functional theory, Spectrochim.Acta Part A, 124, 199-202, 2014.
27. Molecular structure and vibrational spectroscopic investigation of melamine using
DFT theory calculations, Spectrochim.Acta Part A, 123, 392-401, 2014.
28. Structural, optical, electron paramagnetic, thermal and dielectric characterization of
chalcopyrite, Spectrochim.Acta Part A, 122, 348-355, 2014.
29. DFT computations and spectroscopic analysis of p-bromoacetanilide, Spectrochim.
Acta Part A, 122, 542-552, 2014.
30. FT-IR, FT-Raman, UV-Vis spectral and normal coordinate analysis of chlorzoxazone,
Journal of Molecular Structure, 1061, 124-133, 2014.
31. Vibrational spectroscopic studies on 2 -3 -didehydro-2 - 3 -dideoxythymidine using
density functional theory method, Journal of Molecular Structure, 1059, 185-192,
2014.
32. Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT)
investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4Chlorophenyl) ethylidene]thiosemicarbazide, Spectrochim.Acta Part A, 121, 268-275,
2014.
33. Kinetics and mechanical studies of melaminium bis(trichloroacetate) dehydrate, Acta
Physica Polonica A, 126, 827-832, 2014.
34. Experimental and theoretical study of p-nitroacetanilide, Spectrochim. Acta Part A,
117, 557-567, 2014.
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