67 results on '"Varghese, Hema Tresa"'
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2. Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide
3. Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations
4. Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid
5. Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide
6. FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione
7. Vibrational spectroscopic and molecular docking study of (2 E )- N -(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide
8. Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid
9. Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide
10. Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations
11. Spectral investigations, DFT computations and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
12. FT-IR, NBO, HOMO–LUMO, MEP analysis and molecular docking study of Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino}[(methoxycarbonyl) imino]methyl)carbamate
13. Infrared spectrum, NBO, HOMO–LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one
14. 1-Alkyl-1-methylpiperazine-1,4-diium salts: Synthetic, acid–base, XRD-analytical, FT-IR, FT-Raman spectral and quantum chemical study
15. Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide
16. Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 4-chlorophenyl quinoline-2-carboxylate
17. Vibrational spectroscopic and molecular docking study of 4-Methylphenylquinoline-2-carboxylate
18. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 5-tert-Butyl-6-chloro-N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
19. Vibrational spectra, molecular structure, NBO, HOMO–LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory
20. Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
21. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole
22. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione by density functional methods
23. Acid–base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine
24. Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid
25. Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid
26. Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone
27. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods
28. Synthesis, FT-IR investigation and computational study of 5-[(4-Bromophenyl)acetamido]-2-(4-tert-butylphenyl) benzoxazole
29. Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide
30. IR, Raman, SERS and computational study of 2-(benzylsulfanyl)-3,5-dinitrobenzoic acid
31. Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate
32. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations of 2-(p-nitrobenzyl) benzoxazole
33. Vibrational spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole
34. Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile
35. Infrared and Raman spectroscopic analyses and theoretical computation of 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione
36. FT-IR, FT-Raman and computational study of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide
37. Vibrational spectroscopic studies and computational calculations of 5-chloro-2-(3-chlorophenylcarbamoyl)phenylacetate
38. Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide
39. FT-IR, FT-Raman and quantum chemical calculations of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide
40. Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone
41. FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide
42. FT-IR and computational study of (E)-N-carbamimidoyl-4-((2-formylbenzylidene)amino)benzene sulfonamide
43. Vibrational spectroscopic studies and computational study of 4-fluoro-N-(2′-hydroxy-4′-nitrophenyl)phenylacetamide
44. FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino}benzenesulfonamide
45. FT-IR and FT-Raman study of Nasicon type phosphates, ASnFe(PO4)3 [A=Na2, Ca, Cd]
46. FT-IR, FT-Raman and computational study of 1H-2,2-dimethyl-3H-phenothiazin-4[10H]-one
47. Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.02,6]undecane-3,5,8-trione
48. Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone
49. Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione
50. Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone
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