| Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent … T Pooventhiran, U Bhattacharyya, DJ Rao, V Chandramohan, ... Structural Chemistry 31, 2475-2485, 2020 | 53 | 2020 |
| Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity A Alsalme, T Pooventhiran, N Al-Zaqri, DJ Rao, SS Rao, R Thomas Journal of Molecular Modeling 26, 1-17, 2020 | 48 | 2020 |
| Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity … P Surendar, T Pooventhiran, N Al-Zaqri, S Rajam, DJ Rao, R Thomas Journal of Molecular Liquids 341, 117305, 2021 | 46 | 2021 |
| Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using SERS … A Alsalme, T Pooventhiran, N Al-Zaqri, DJ Rao, R Thomas Journal of Molecular Liquids 322, 114555, 2021 | 46 | 2021 |
| Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod N Al-Zaqri, T Pooventhiran, DJ Rao, A Alsalme, I Warad, R Thomas Journal of Molecular Structure 1227, 129685, 2021 | 44 | 2021 |
| Organic quasi-liquid Schiff bases from biomolecules: Synthesis, structure and quantum mechanical studies P Surendar, T Pooventhiran, S Rajam, DJ Rao, N Manigandan, A Irfan, ... Biointerface Res. Appl. Chem 13, 107, 2023 | 28 | 2023 |
| Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in … FA Alharthi, N Al-Zaqri, A Alsalme, A Al-Taleb, T Pooventhiran, R Thomas, ... Journal of Molecular Liquids 324, 115134, 2021 | 28 | 2021 |
| First-principle studies of istradefylline with emphasis on the stability, reactivity, interactions and wavefunction-dependent properties N Al-Zaqri, T Pooventhiran, A Alsalme, DJ Rao, SS Rao, A Sankar, ... Polycyclic Aromatic Compounds 42 (6), 3238-3252, 2022 | 25 | 2022 |
| Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of … T Pooventhiran, R Thomas, U Bhattacharyya, S Sowrirajan, A Irfan, ... Vietnam Journal of Chemistry 59 (6), 887-901, 2021 | 24 | 2021 |
| Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics T Pooventhiran, EF Marondedze, PP Govender, U Bhattacharyya, DJ Rao, ... Journal of Molecular Modeling 27, 1-15, 2021 | 19 | 2021 |
| Microwave irradiated mild, rapid, one-pot and multi-component synthesis of isoxazole-5 (4H)-ones DJ Rao, K Nagaraju, S Maddila Chemical Data Collections 32, 100669, 2021 | 19 | 2021 |
| Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3, 4-dichlorobenzophenone by using … KV Prasad, K Samatha, DJ Rao, C Santhamma, S Muthu, BM Heron Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 151, 644-654, 2015 | 13 | 2015 |
| Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae SR Begum, DJ Rao, KVR Rao, Y Ramakrishna, N Elangovan, R Thomas Vietnam Journal of Chemistry 60 (3), 362-375, 2022 | 12 | 2022 |
| Structure, spectral features, bioactivity and light harvesting properties of methyl and dimethyl anthracene: experimental and first principle studies DJ Rao, YS Mary, YS Mary, KS Resmi, R Thomas Polycyclic Aromatic Compounds 41 (9), 2003-2017, 2021 | 12 | 2021 |
| Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2, 6-dimethoxyanthracene K Eswar Srikanth, K Ramaiah, D Jagadeeswara Rao, K Prabhakara Rao, ... Indian Journal of Physics 94, 1153-1167, 2020 | 11 | 2020 |
| Effect of Ce3+ on structural, morphological, dc electrical resistivity and magnetic studies of Co nano ferrites P Vijayalaxmi, R Mandala, S Kunchalapalli, B Suryanarayana, DJ Rao, ... Inorganic Chemistry Communications 154, 110918, 2023 | 4 | 2023 |
| Optical, electrical, HOMO-LUMO and first-order hyperpolarizability studies on 2-amino-5-bromopyridinium 4-hydroxybenzoate-an organic single crystal for opto-electronic applications D Rajaniverma, DJ Rao, SR Begum, V Seetaramaiah, Y Ramakrishna Molecular Crystals and Liquid Crystals 715 (1), 69-80, 2021 | 3 | 2021 |
| Effect of rare earth ions (RE= La3+, Sm3+, Nd3+, and Gd3+) substitution on structural, magnetic properties, and dc electrical resistivity of Co0. 5Ni0. 5Fe2O4 ferrite PVP Kumar, B Suryanarayana, VL Vemula, DJ Rao, S Uppugalla, ... Applied Physics A 129 (7), 496, 2023 | 2 | 2023 |
| Molecular geometry and vibrational analysis of 1-(2, 5-dimethyl-furan-3-yl)-ethanone by using density functional theory calculations KE Srikanth, DJ Rao, V Seetaramaiah, A Veeraiah Materials Today: Proceedings 18, 2019 | 2 | 2019 |
| Vibrational and UV/Vis spectroscopic, NBO analysis of 1-(3-methylthiophen-2-yl) ethanone by ab initio DFT calculations CV Rao, DRS Reddy, VS Ramaiah, KE Srikanth, Y Ramakrishna Materials Today: Proceedings 5 (13), 26430-26439, 2018 | 2 | 2018 |
