23 results on '"Ramkumaar, G.R."'
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2. Novel quinoxaline derivatives of 2, 3-diphenylquinoxaline-6-carbaldehyde and 4, 4′-(6-methylquinoxaline-2,3-diyl)bis(N,N-diphenylaniline): Synthesis, structural, DFT-computational, molecular docking, antibacterial, antioxidant, and anticancer studies
3. Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory
4. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations
5. Structural, optical, electron paramagnetic, thermal and dielectric characterization of chalcopyrite
6. Vibrational spectroscopic studies on 2′-3′-didehydro-2′-3′-dideoxythymidine using density functional theory method
7. Density functional theory, restricted Hartree – Fock simulations and FTIR, FT-Raman and UV–Vis spectroscopic studies on lamotrigine
8. Molecular geometry, vibrational spectra, atomic charges, frontier molecular orbital and Fukui function analysis of antiviral drug zidovudine
9. Quantum chemical and experimental studies on polymorphism of antiviral drug Lamivudine
10. Structural, optical, thermal and NLO behavior of zinc hydrogen maleate dihydrate single crystal
11. Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid
12. Molecular structure, spectroscopic characterization of (S)-2-Oxopyrrolidin-1-yl Butanamide and ab initio, DFT based quantum chemical calculations
13. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations
14. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol
15. Quantum chemical studies on structural, vibrational, NBO and hyperpolarizability of N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid
16. Vibrational, UV spectra, NBO, first order hyperpolarizability and HOMO–LUMO analysis of carvedilol
17. DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid
18. DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol
19. Computation and interpretation of vibrational spectra on the structure of Losartan using ab initio and Density Functional methods
20. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory
21. Spectroscopic investigation on glutamic acid by Coulomb-attenuating and double hybrid density functional theory methods
22. Structural, optical, thermal and NLO behavior of zinc hydrogen maleate dihydrate single crystal
23. Spectroscopic investigation on glutamic acid by Coulomb-attenuating and double hybrid density functional theory methods.
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