Author

Shilendra K. Pathak

Observed names: Pathak, Shilendra K., Pathak, Shilendra Kumar, S.K. Pathak, Shilendra Kumar Pathak, Shilendra Pathak

Observed institution: University of Lucknow

ORCID: 0000-0003-2816-0041

Observed ORCID: 0000-0003-2816-0041

OpenAlex ID: A5023944995

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

2017 · Ruchi Srivastava, Fatmah A.M. Al-Omary, et al. · Journal of Molecular Structure · 103

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

2019 · Isha Singh, Ali A. El-Emam, et al. · Molecular Simulation · 76

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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

2014 · S.K. Pathak, R. Srivastava, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 76

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

2020 · Isha Singh, Lamya H. Al-Wahaibi, et al. · ACS Omega · 48

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

2014 · Ahmed M. Alafeefy, Abdelkader E. Ashour, et al. · European Journal of Medicinal Chemistry · 39

Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies

2014 · Ruchi Srivastava, L. Sinha, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 28

FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations

2014 · L. Sinha, O. Prasad, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 27

Structural, spectroscopic (FT-IR, FT-Raman and UV) studies, HOMO–LUMO, NBO, NLO analysis and reactivity descriptors of 2,3 Difluoroaniline and 2,4-Difluoroaniline

2014 · Shilendra K. Pathak, Nadia G. Haress, et al. · Journal of Molecular Structure · 22

FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine

2014 · Maha S. Almutairi, Amer M. Alanazi, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 20

Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole

2014 · Vikas K. Shukla, Ebtehal S. Al-Abdullah, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 20

Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations

2014 · Abdul-Malek S. Al-Tamimi, Ali A. El-Emam, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 20

Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles

2016 · Shaheen Fatma, Abha Bishnoi, et al. · Journal of Molecular Structure · 16

A combined experimental and theoretical investigation of 2-Thienylboronic acid: Conformational search, molecular structure, NBO, NLO and FT-IR, FT-Raman, NMR and UV spectral analysis

2014 · A.K. Sachan, S.K. Pathak, et al. · Journal of Molecular Structure · 14

Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII)

2014 · Ahmed M. Alafeefy, Hatem A. Abdel-Aziz, et al. · Journal of Enzyme Inhibition and Medicinal Chemistry · 10

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Molecular structure, vibrational and electronic properties of 4-Phenyl-3H-1,3-thiazol-2-ol using density functional theory and comparison of drug efficacy of keto and enol forms by QSAR analysis

2014 · Alok K. Sachan, Shilendra K. Pathak, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 10

Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor

2022 · Isha Singh, Ruchi Srivastava, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 8

A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine

2015 · Shilendra K. Pathak, Ruchi Srivastava, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 8

Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study

2015 · Vikas K. Shukla, Alok K. Sachan, et al. · Journal of Molecular Structure · 7

A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic Studies

2025 · Anushree Maurya, Lamya H. Al‐Wahaibi, et al. · Chemistry & Biodiversity · 5

First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds

2017 · Mona M. Al-Shehri, Abdul-Rahman A. Al-Majed, et al. · Journal of Molecular Structure · 5

In silico insights into dual COX inhibition by fluoro‐substituted indole derivative using DFT , molecular docking, and MD simulation studies

2025 · Mamta Pal, Raj Shukla, et al. · Journal of the Chinese Chemical Society · 4

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Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione as a Potential COX Inhibitor

2024 · Lamya H. Al-Wahaibi, Ali A. El-Emam, et al. · ACS Omega · 4

Hydrazone-linked isatin-pyridine hybrids for EGFR inhibition: Insights from density functional and molecular docking analyses

2025 · Shilendra K. Pathak, Zohra Siddiqui, et al. · Journal of Molecular Structure · 2

Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3 H -1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent

2023 · Alaa S. Abdelrazeq, Hazem A. Ghabbour, et al. · Polycyclic aromatic compounds · 2

A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations

2024 · Mamta Pal, Anushree Maurya, et al. · Molecular Simulation · 1

Works count: 31

Citation count: 575

H-index: 13

I10-index: 15