Shilendra K. Pathak

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

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

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, Rohit Srivastava, Alok K. Sachan et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 69 citations

Molecular Spectroscopy, Quantum Chemical Studies, Natural Sciences +8

DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties

I. B. Singh, Lamya H. Al-Wahaibi, Ruchi Srivastava et al. · ACS Omega · 2020 · 38 citations · Full text

Development of certain novel N-(2-(2-(2-oxoindolin-3-ylidene)hydrazinecarbonyl)phenyl)-benzamides and 3-(2-oxoindolin-3-ylideneamino)-2-substituted quinazolin-4(3H)-ones as CFM-1 analogs: Design, synthesis, QSAR analysis and anticancer activity

Ahmed M. Alafeefy, Abdelkader E. Ashour, Onkar Prasad et al. · European Journal of Medicinal Chemistry · 2014 · 36 citations

Medicinal Chemistry, Qsar Analysis, Biochemistry +9