M. Smitha

Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity

M. Smitha, Y. Sheena Mary, Y. Shyma Mary et al. · Journal of Molecular Structure · 2021 · 30 citations

Pharmacy, Chemistry, Medicinal Chemistry +16

Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione

P. Krishna Murthy, V. Suneetha, M. Smitha et al. · Journal of Molecular Structure · 2018 · 18 citations

Natural Sciences, Chemistry, Medicinal Chemistry +10

Two novel imidazole derivatives – Combined experimental and computational study

M. Smitha, Y. Sheena Mary, Mossaraf Hossain et al. · Journal of Molecular Structure · 2018 · 14 citations

Natural Sciences, Chemistry, Medicinal Chemistry +11

Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

P. Krishna Murthy, M. Smitha, Y. Sheena Mary et al. · Journal of Molecular Structure · 2017 · 13 citations

Natural Sciences, Chemistry, Medicinal Chemistry +16

Structural (SC-XRD), spectroscopic, DFT, MD investigations and molecular docking studies of a hydrazone derivative

Shiji Fazil, M. Smitha, Y. Sheena Mary et al. · Chemical Data Collections · 2020 · 13 citations

Natural Sciences, Chemistry, Materials Science +10