Vijay Narayan

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

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

Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Leena Sinha, M. Karabacak, Vijay Narayan et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 56 citations

Molecular Spectroscopy, Engineering, Biochemistry +8

Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Ali A. El‐Emam, Abdul-Malek S. Al-Tamimi, Khalid A. Al‐Rashood et al. · Journal of Molecular Structure · 2012 · 42 citations

Medicinal Chemistry, Heterocyclic, Biochemistry +8