| Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking … SSSM N. Elangovan , R.Sangeetha , S. Sowrirajan Analytical Chemistry letters 12, 2230-7532, 2021 | 49* | 2021 |
| Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO–LUMO and thermodynamic properties of 5-nitoindan using DFT … VK Kumar, R Sangeetha, D Barathi, R Mathammal, N Jayamani Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118, 663-671, 2014 | 14 | 2014 |
| Density functional theory, comparative vibrational spectroscopic studies, HOMO–LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene V Krishnakumar, R Sangeetha, R Mathammal, D Barathi Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 104, 77-86, 2013 | 13 | 2013 |
| Study of intermolecular interactions in the binary mixtures containing cyclic ethers and benzyl amine at different temperatures VP R. Rajalakshmi a , S. Ravikumar a , R. Raju a , Rekha Gaba b , ∗, R ... Chemical Data Collections 30, 100561, 2020 | 7 | 2020 |
| Molecular docking evaluation and spectroscopic study of 2-amino-1,4-benzenedisulfonic acid using the IEFPCM model, electronic properties of different solvents SM P. Sangeetha a,b, R. Sangeetha c, S. Mullainathan b,**, Ahmad Irfan d, S ... Journal of the Indian Chemical Society 99, 100543, 2022 | 1 | 2022 |
| Solvents (Polar and non-polar) molecular interaction, antibonding & nonbonding, thermodynamic and MD simulation analysis on 1-(4-Aminophenyl)-4-(4-methoxyphenyl) piperazine … SM Krishna Murthy Potla a , R. Sangeetha b , D. Shanthi c , V.S. Jeba Reeda ... Journal of Molecular Liquids 402, 124743, 2024 | | 2024 |
| Controllable synthesis of CeO2/g-C3N4 hybrid catalysts and its structural, optical and visible light photocatalytic activity SM D. Barathi a,*, N. Rajalakshmi a, R. Ranjith b, R. Sangeetha c Diamond & Related Materials, 0 | | |
