Author
Y. Sheena Mary
Bio: Y. Sheena Mary is an academic researcher from Fatima Mata National College. The author has contributed to research in topics: Molecule & Hyperpolarizability. The author has an hindex of 30, co-authored 187 publications receiving 2786 citations.
Papers
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TL;DR: In this paper, several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II, including density functional theory (DFT) calculations, molecular dynamics simulations and molecular docking.
114 citations
TL;DR: In this article, the IR, Raman and surface-enhanced Raman scattering (SERS) spectra of L-proline were recorded and analyzed theoretically using the Gaussian 03 set of quantum chemistry codes.
Abstract: IR, Raman and surface-enhanced Raman scattering (SERS) spectra of L-proline were recorded and analyzed. The molecular plane assumes a tilted orientation with respect to the metal surface. The vibrational wavenumbers and corresponding vibrational assignments are examined theoretically using the Gaussian 03 set of quantum chemistry codes.
84 citations
TL;DR: The title compound shows more inhibitory effect against Pseudomonas aeruginosa than ampicillin and found to be more potent against Klebsiella pneumoniae and drug-resistant Bacillus subtilis than the other microorganisms.
75 citations
TL;DR: In this paper, the synthesis and detailed spectral calculations of a new azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3-methyl-3H-IMI (HMAI) and its further characterisations using different quantum mechanical and molecular modelling tools were presented.
69 citations
TL;DR: Molecular docking studies suggest that the compound might exhibit inhibitory activity against TPII and may act as anti-neoplastic agent and in agreement with experimental infrared bands.
67 citations
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Journal Article•
28,685 citations
TL;DR: The Pharmacological Basis of Therapeutics, by Prof. Louis Goodman and Prof. Alfred Gilman, New York: The Macmillan Company, 1941, p.
Abstract: The Pharmacological Basis of Therapeutics A Textbook of Pharmacology, Toxicology and Therapeutics for Physicians and Medical Students. By Prof. Louis Goodman and Prof. Alfred Gilman. Pp. xiii + 1383. (New York: The Macmillan Company, 1941.) 50s. net.
2,686 citations
01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations
TL;DR: The dilution effect on the structures and physicochemical properties of NADES and their improvements of applications using quercetin and carthamin are explored and provides the basis for modulating NADES in a controllable way for their applications in food processing, enzyme reactions, pharmaceuticals and cosmetics.
710 citations
TL;DR: In this paper, several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II, including density functional theory (DFT) calculations, molecular dynamics simulations and molecular docking.
114 citations