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N. R. Sheela

Observed names: N.R. Sheela, Sheela, N. R.
ORCID: 0000-0001-7077-7999
Observed ORCID: 0000-0001-7077-7999
OpenAlex ID: A5005769243
Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods
2013 · N.R. Sheela, S. Muthu, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 177
Spectroscopic, quantum computational and molecular docking studies on 1-phenylcyclopentane carboxylic acid
2019 · BR Raajaraman, N.R. Sheela, et al. · Computational Biology and Chemistry · 48
Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies
2018 · BR. Raajaraman, N.R. Sheela, et al. · Journal of Molecular Structure · 34
FTIR, FT Raman and UV-Visible Spectroscopic Analysis on Metformin Hydrochloride
2010 · N.R. Sheela, S. Muthu, et al. · 27
Influence of acetyl, hydroxy and methyl functional groups on 2-phenylbutanoic acid by quantum computational, spectroscopic and ligand-protein docking studies
2019 · BR. Raajaraman, N.R. Sheela, et al. · Journal of Molecular Structure · 26
Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone
2013 · N.R. Sheela, S. Sampathkrishnan, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 17
Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone
2013 · N.R. Sheela, S. Sampathkrishnan, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 16
Density functional theory andab initiostudies of vibrational spectra of 2-bis (2-chloroethyl) aminoperhydro-1,3,2-oxazaphosphorinane-2-oxide
2011 · S. Muthu, N. R. Sheela, et al. · Molecular Simulation · 9
Quantum Chemical, Vibrational Spectroscopic and Molecular Docking Studies of 1-(Diphenylmethyl)Piperazine
2020 · B R. Raajaraman, N. R. Sheela, et al. · Polycyclic aromatic compounds · 8
Potential impacts of solvents topological aspects, Vanderwal effect, spectral investigation, and biological features of dodecyl 3,4,5-trihydroxybenzoate: anti-viral agent
2025 · Subha J., N. R. Sheela, et al. · Spectroscopy Letters · 4
Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory
2014 · N.R. Sheela, S. Muthu, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 4
Effect of Amino, Chloro, and Methyl Functional Groups on 4-(4-Hydroxyphenyl) Piperazine by Density Functional Theory and Molecular Docking Studies
2022 · R. Rajesh, S. Muthu, et al. · Polycyclic aromatic compounds · 2
Investigations of 6-Fluoro-4-Oxo-3,4-Dihydro-2H-Chromene-2-Carboxylic Acid by Quantum Computational, Spectroscopic, TD-DFT with Various Solvents and Molecular Docking Studies
2022 · R. Rajesh, S. Muthu, et al. · Polycyclic aromatic compounds · 2
Spectroscopic, quantum computational, molecular docking and biological parameters of 4-phenylbutyrophenone: a neuroleptic agent
2021 · B. R. Raajaraman, N. R. Sheela, et al. · Chemical Papers · 2
Quantum computational, spectroscopic and molecular docking studies on 6-amino-3-bromo-2-methylpyridine
2022 · P. Rajeswaran, A. Alfind Paul Frit, et al. · Journal of the Indian Chemical Society · 1
Vibrational spectroscopic studies and computational study of5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
2012 · N.R. Sheela, S. Muthu, et al. · Der pharma chemica · 1
Quantum mechanical and pharmacological properties of a pyrazole derivative as a potential AKT inhibitor using structural, spectroscopic, and optoelectronic analysis
2026 · Subha, J., Sheela, N. R., et al. · Figshare
Quantum mechanical and pharmacological properties of a pyrazole derivative as a potential AKT inhibitor using structural, spectroscopic, and optoelectronic analysis
2026 · J. Subha, N. R. Sheela, et al. · Spectroscopy Letters
Theoretical investigation of D-Serine neurotransmitter detection using pristine and Cu/Zn-doped B12N12 nanocage
2026 · Gigi.B.Fieuona Mary, Vetrivelan Vaithiyanathan, et al. · Diamond and Related Materials
Magnetic Susceptibility and Statistical Modeling for the Assessment of Toxic Heavy Metals in Surface Sediments of Ennore Port, East Coast of Tamil Nadu, India
2026 · D. Rajendiran, N. Harikrishnan, et al. · Research Square
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Comprehensive structural, optical, and nonlinear photonic properties of 2-methylimidazole single crystals for advanced optoelectronic applications
2026 · K. Vijaya Narasimhan, N. R. Sheela, et al. · Journal of Materials Science Materials in Electronics
Electronic Structure, Bonding Characteristics, and Antibacterial Activity of Aconitic Acid: Insights from DFT and Molecular Dynamics Simulations
2025 · J. Subha, N. R. Sheela, et al. · ChemistrySelect
Engineering Innovation and Empathy: A Scalable Framework for Combining Aipersonalized Learning, VR-Driven Empathy, and Micro-Credentialing in Engineering Education
2025 · N. R. Sheela, Gigi B. Fieuona Mary, et al. · World Engineering Education Forum - Global Engineering Deans Council (WEEF-GEDC)
I. Engineering Holistic Sustainability Through Social Responsibility
2025 · Murugavel T, Manivannan Kaliappan, et al. · World Engineering Education Forum - Global Engineering Deans Council (WEEF-GEDC)
Works count: 25
Citation count: 378
H-index: 8
I10-index: 7
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