Publications in International Journal (Scopus Indexed and Web of Science)

1. S.J. Jenepha Mary , Sayantan Pradhan , C. James, 2021, Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT‒IR, FT‒Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 251, 15 April 2021, 119388, IF-4.09 https://doi.org/10.1016/j.saa.2020.119388

2. S.J. Jenepha Mary , Mohd Usman Mohd Siddique, Sayantan Pradhan , Venkatesan Jayaprakash , C. James, Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide – dimer, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy vol 244, 5 January 2021, 118825 IF-4.09 , https://doi.org/10.1016/j.saa.2020.118825

3. S.J. Jenepha Mary, C. James, 2020, Molecular structure elucidation, charge transfer interactions, electronic properties, vibrational spectral investigation and molecular docking of the antiviral active molecule (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl]-phenyl benzoate dimer - Aided by Density Functional Theory, Spectroscopy Letters, 11 Sep 2020, vol 53, no. 8,pp. 611–624, IF-1.12 https://doi.org/10.1080/00387010.2020. 1817092

4. S.J. Jenepha Mary, C. James, 2020, Quantum chemical insight into molecular structure, spectroscopic (FT–IR, FT–Raman, UV-vis, NMR), and molecular docking of 3,5-di-tert-butyl-2-hydroxybenzaldehyde, Chemical Data Collections vol 29 , October 2020, 100530, IF-0.98, https://doi.org/10.1016/j.cdc.2020.100530

5. S.J. Jenepha Mary, C. James 2020, Molecular Structure Investigation, Charge Transfer Interactions, Hirshfeld Surface analysis and Molecular Docking of 2’-(4-bromobenzoyl)- 1’-(2-chlorophenyl)-1,1’,2,2’,5’,6’,7’,7a’-octahydro-spiro[indole-3,3’- pyrrolizin]-2-one using Quantum chemical compuataion, International Journal of Advance Science and Technology vol. 29, No. 10S, pp 8886-8895, IF- 0.42