Onkar Prasad

Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles

Leena Sinha, Onkar Prasad, Vijay Narayan et al. · Molecular Simulation · 2011 · 149 citations

Engineering, Organic Chemistry, Computational Chemistry +19

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

M. Karabacak, Leena Sinha, Onkar Prasad et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 123 citations

Inorganic Chemistry, Chemical Engineering, Engineering +8

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 et al. · Journal of Molecular Structure · 2017 · 96 citations

Engineering, Theoretical Dft, Biochemistry +9

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

Onkar Prasad, Leena Sinha, Neeraj Misra et al. · Journal of Molecular Structure THEOCHEM · 2009 · 79 citations

Molecular Solid, Engineering, Natural Sciences +6

Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

I. B. Singh, Ali A. El‐Emam, Shilendra K. Pathak et al. · Molecular Simulation · 2019 · 70 citations · Full text

Engineering, Theoretical Dft, Natural Sciences +15