| Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy-2-oxo-2H … VSJ Reeda, VB Jothy Journal of Molecular Liquids 371, 121147, 2023 | 37 | 2023 |
| Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking MK Chaudhary, T Karthick, BD Joshi, P Prajapati, MSA de Santana, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 246, 118976, 2021 | 25 | 2021 |
| Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl … VSJ Reeda, S Sakthivel, P Divya, S Javed, VB Jothy Journal of Molecular Structure 1298, 137043, 2024 | 23 | 2024 |
| Synthesis, solvent polarity (polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino … VSJ Reeda, VB Jothy, M Asif, M Nasibullah, NS Alharbi, G Abbas, ... Journal of Molecular Liquids 380, 121709, 2023 | 23 | 2023 |
| Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine succinate … VSJ Reeda, P Divya, R Suja, A Rathika, VB Jothy Journal of Molecular Structure 1292, 136179, 2023 | 20 | 2023 |
| An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19 K Bera, VSJ Reeda, PR Babila, DC Dinesh, J Hritz, T Karthick Molecular Simulation 47 (14), 1168-1184, 2021 | 14 | 2021 |
| Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics simulation on 4-methylpyridinium 4-hydroxybenzoate-potent drug … P Divya, VSJ Reeda, R Suja, VB Jothy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 306, 123568, 2024 | 13 | 2024 |
| Spectrochimica Acta Part A: molecular and Biomolecular Spectroscopy Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman … M Kumar, T Karthick, B Datt, P Prajapati, M Silmara, A De Santana, ... Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 246, 118976, 2021 | 13 | 2021 |
| Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using DFT approach … P Divya, VSJ Reeda, VB Jothy Journal of Molecular Liquids 400, 124544, 2024 | 12 | 2024 |
| Synthesis, functional group analysis (experimental and theoretical), solvent–Solute interactions, structural insights of (E)-3-(4-chloro-3-(trifluoromethyl) phenyl) imino … VSJ Reeda, VB Jothy, M Asif, M Nasibullah, S Kadaikunnan, G Abbas, ... Journal of Molecular Structure 1294, 136310, 2023 | 10 | 2023 |
| Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound: 2-amino-pyrimidine benzoic acid P Divya, VS Jeba Reeda, VB Jothy Spectroscopy Letters 56 (9-10), 496-511, 2023 | 9 | 2023 |
| Theoretical spectroscopic electronic elucidation with polar and non-polar solvents (IEFPCM model), molecular docking and molecular dynamic studies on bendiocarb-antiallergic … P Divya, VSJ Reeda, S Selvaraj, B Jothy Journal of Molecular Liquids 404, 124895, 2024 | 3 | 2024 |
| Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol VS Jeba Reeda, P Divya, T Karthick, VB Jothy, N S. Alharbi, ... Spectroscopy Letters, 1-19, 2024 | 3 | 2024 |
| Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate: a … R Suja, A Rathika, VS Jeba Reeda, A Arun Kumar Molecular Physics, e2331622, 2024 | 3 | 2024 |
| Synthesis, spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis (8‑hydroxy quinoline) salicylate salicylic acid A Rathika, VSJ Reeda, P Divya Journal of Molecular Structure 1310, 138231, 2024 | 2 | 2024 |
| Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid P Divya, VSJ Reeda, S Renuga, CD Annapoorani, VB Jothy Journal of Molecular Structure 1318, 139160, 2024 | 1 | 2024 |
| Synthesis, experimental and theoretical spectroscopic electronic elucidation along with biological assessment and molecular docking studies on 2-(3-(1, 4-diazepan-1-yl) propyl … RM Indirani, SK Geetha, VSJ Reeda, S Kadaikunnan, NS Alharbi, ... Journal of Molecular Liquids 409, 125408, 2024 | 1 | 2024 |
| Solvent solute interaction (IEFPCM model), Michael addition-based anticancer drug synthesis, FTIR, NMR, and UV–visible investigations of spirooxindole-pyranoindole (2AIPC)− in … P Manikandan, M Kumar, P Swarnamughi, M Asif, M Nasibullah, ... Journal of Molecular Liquids 405, 125064, 2024 | 1 | 2024 |
| Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory G Bharathy, JC Prasana, VSJ Reeda, M Prasath, A Manikandan Chemical Physics Impact 8, 100558, 2024 | 1 | 2024 |
| Leveraging the properties of pyridine derivatives using DFT analysis to achieve breakthroughs in supercapacitance advancements A Ranchani, VS Reeda, P Divya, R Suja, VB Jothy Ionics 30 (10), 6451-6473, 2024 | | 2024 |
Dr. P. DivyaAssistant Professor, Saveetha School of Engineering在 saveetha.com 的电子邮件经过验证
