O
Onkar Prasad
Researcher at University of Lucknow
Publications - 70
Citations - 1013
Onkar Prasad is an academic researcher from University of Lucknow. The author has contributed to research in topics: Hyperpolarizability & Natural bond orbital. The author has an hindex of 16, co-authored 67 publications receiving 809 citations.
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Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles
TL;DR: In this paper, 3-Benzoyl-5-chlorouracil (3B5CU) was analyzed at DFT/6-311+ + G(d,p) level and reported for the first time as a potential candidate for nonlinear optical (NLO) applications.
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The 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-3,5-dinitrobenzoic acid.
TL;DR: The calculation results show that the 4-chloro-3,5-dinitrobenzoic acid molecule may has nonlinear optical (NLO) behavior with non-zero values and Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis.
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Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations
TL;DR: In this paper, the equilibrium geometries and harmonic frequencies of 2,3-Dihydro-1H-indene and 1,3(2H)-dione were analyzed at DFT level employing the basis set 6-311, which is augmented by d and p polarization as well as diffuse functions.
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Experimental (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.
Shilendra K. Pathak,Ruchi Srivastava,Alok K. Sachan,Onkar Prasad,Leena Sinha,Abdullah M. Asiri,Mehmet Karabacak +6 more
TL;DR: Detailed investigation of geometrical and electronic structure in ground as well as the first excited state of 3,5-Difluoroaniline (C6H5NF2) was carried out and global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule.
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A 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
Ruchi Srivastava,Fatmah A.M. Al-Omary,Ali A. El-Emam,Shilendra K. Pathak,Mehmet Karabacak,Vijay Narayan,Satish Chand,Onkar Prasad,Leena Sinha +8 more
TL;DR: In this paper, the ground state geometry, molecular properties and electronic structure of methyl 1H-indol-5-carboxylate have been investigated using the implements of density functional theory.