P. Divya

Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

V.S. Jeba Reeda, S. Sakthivel, P. Divya et al. · Journal of Molecular Structure · 2023 · 76 citations

Engineering, Natural Sciences, Conformational Stability +9

Anion Driven [Cu^IIL₂]_<i>n</i> Frameworks: Crystal Structures, Guest-Encapsulation, Dielectric, and Possible Ferroelectric Properties

Anant Kumar Srivastava, Balu Praveenkumar, Indra Kumar Mahawar et al. · Chemistry of Materials · 2014 · 38 citations

Materials Science, Inorganic Chemistry, Possible Ferroelectric Properties +15

Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using DFT approach with experimental analysis, electronic, molecular docking scrutiny in-vitro assay and thermodynamic property analysis

P. Divya, V.S. Jeba Reeda, V. Bena Jothy · Journal of Molecular Liquids · 2024 · 37 citations · Full text

Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics simulation on 4-methylpyridinium 4-hydroxybenzoate-potent drug anti-leukemia cancer

P. Divya, V.S. Jeba Reeda, R. Suja et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2023 · 36 citations

Medicinal Chemistry, Medicine, Natural Sciences +10

Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine succinate - A potential antimicrobial compound

V.S. Jeba Reeda, P. Divya, R. Suja et al. · Journal of Molecular Structure · 2023 · 32 citations

Combinatorial Chemistry, Medicinal Chemistry, Natural Sciences +8