| Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3 … JNC Mishma, VB Jothy, A Irfan, B Narayana, SN Kodlady, S Muthu Journal of Molecular Liquids 376, 121439, 2023 | 22 | 2023 |
| Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2, 6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis … JNC Mishma, VB Jothy, S Muthu, A Irfan Journal of Molecular Liquids 367, 120533, 2022 | 21 | 2022 |
| Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2, 4-Dinitrophenyl) hydrazono) methyl) phenol-Potent drug anti-brain cancer JNC Mishma, VB Jothy, B Narayana, SN Kodlady, NS Alharbi, G Abbas, ... Journal of Molecular Structure 1289, 135839, 2023 | 13 | 2023 |
| Potential energy surface, effect of solvents in molecular level, experimental spectra (FTIR, Raman, UV–visible & NMR), electronic, and dynamics simulation of isobavachalcone … N Mani, D Nicksonsebastin, M Prasath, JNC Mishma, S Kadaikunnan, ... Journal of Molecular Liquids 392, 123465, 2023 | 7 | 2023 |
| Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile: Anti depressant … JNC Mishma, VB Jothy, A Irfan, B Narayana, S Muthu Journal of Molecular Liquids 389, 122937, 2023 | 7 | 2023 |
| Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin G Venkatesh, S Haseena, P Vennila, Y Sixto-Lopez, V Siva, JNC Mishma, ... Chemical Physics Impact 8, 100481, 2024 | 5 | 2024 |
| Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile-anti … S Rekha, S Tamilselvan, V Vetrivelan, JNC Mishma, S Kadaikunnan, ... Journal of Molecular Liquids 386, 122308, 2023 | 5 | 2023 |
| Solvents performance, experimental spectral energies interactions, excitations energies, topological and electrophilic molecular interaction studies on 4?-(bromomethyl)-[1, 1 … G Kanimozhi, S Tamilselvan, KM Potla, JNC Mishma, F Akman, ... Journal of Molecular Liquids 391, 123368, 2023 | 3 | 2023 |
| New benzisoxazole derivative: A potential corrosion inhibitor for mild steel in 0.5 M hydrochloric acid medium-insights from electrochemical and density functional theory studies G Anusha, JNC Mishma, RK Sinha, AS Suvarna, SL Gaonkar Heliyon 9 (10), 2023 | 3 | 2023 |
| In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking G Abbas, FC Franco Jr, S Janani, JNC Mishma, A Manikandan, S Muthu, ... Journal of Molecular Structure 1297, 136933, 2024 | 1 | 2024 |
| Microscopic solvent-solute interactions, reactivity studies, structure properties and anti cancer activity of 1-(1-benzofuran-5-yl)-N-methylbutan-2-amine KM Potla, S Sakthivel, JNC Mishma, NS Alharbi, S Kadaikunnan, ... Journal of Molecular Liquids 402, 124784, 2024 | | 2024 |
| DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O) 12 and Ag doped nanocages: A first principle study JS Al-Otaibi, YS Mary, YS Mary, JNC Mishma, J Gawad, C Bonde Computational and Theoretical Chemistry 1235, 114556, 2024 | | 2024 |
| Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X= Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects JS Al-Otaibi, YS Mary, YS Mary, JNC Mishma, A Manikandan Journal of Molecular Liquids, 124285, 2024 | | 2024 |
