| Critical examination of explicitly time-dependent density functional theory for coherent control of dipole switching S Raghunathan, M Nest Journal of Chemical Theory and Computation 7 (8), 2492-2497, 2011 | 56 | 2011 |
| The lack of resonance problem in coherent control with real-time time-dependent density functional theory S Raghunathan, M Nest Journal of chemical theory and computation 8 (3), 806-809, 2012 | 51 | 2012 |
| Machine learning for accurate force calculations in molecular dynamics simulations P Pattnaik, S Raghunathan, T Kalluri, P Bhimalapuram, CV Jawahar, ... The Journal of Physical Chemistry A 124 (34), 6954-6967, 2020 | 41 | 2020 |
| Adsorption of benzene to copper in CuHY zeolite T Archipov, S Santra, AB Ene, H Stoll, G Rauhut, E Roduner The Journal of Physical Chemistry C 113 (10), 4107-4116, 2009 | 41 | 2009 |
| A novel, computationally efficient multipolar model employing distributed charges for molecular dynamics simulations M Devereux, S Raghunathan, DG Fedorov, M Meuwly Journal of chemical theory and computation 10 (10), 4229-4241, 2014 | 40 | 2014 |
| Molecular representations for machine learning applications in chemistry S Raghunathan, UD Priyakumar International Journal of Quantum Chemistry 122 (7), e26870, 2022 | 37 | 2022 |
| Molegular: Molecule generation using reinforcement learning with alternating rewards M Goel, S Raghunathan, S Laghuvarapu, UD Priyakumar Journal of Chemical Information and Modeling 61 (12), 5815-5826, 2021 | 34 | 2021 |
| Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses S Raghunathan, M Nest The Journal of chemical physics 136 (6), 2012 | 28 | 2012 |
| Urea-aromatic interactions in biology S Raghunathan, T Jaganade, UD Priyakumar Biophysical Reviews 12 (1), 65-84, 2020 | 27 | 2020 |
| The role of water in the stability of wild-type and mutant insulin dimers S Raghunathan, K El Hage, JL Desmond, L Zhang, M Meuwly The Journal of Physical Chemistry B 122 (28), 7038-7048, 2018 | 27 | 2018 |
| Adsorption of dioxygen to copper in CuHY zeolite S Santra, T Archipov, AB Ene, H Komnik, H Stoll, E Roduner, G Rauhut Physical Chemistry Chemical Physics 11 (39), 8855-8866, 2009 | 21 | 2009 |
| SCONES: self-consistent neural network for protein stability prediction upon mutation YBL Samaga, S Raghunathan, UD Priyakumar The Journal of Physical Chemistry B 125 (38), 10657-10671, 2021 | 19 | 2021 |
| Electron dynamics across molecular wires: A time-dependent configuration interaction study R Ramakrishnan, S Raghunathan, M Nest Chemical Physics 420, 44-49, 2013 | 13 | 2013 |
| Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol S Santra, H Stoll, G Rauhut Physical Chemistry Chemical Physics 12 (24), 6345-6351, 2010 | 11 | 2010 |
| Transition between [R]-and [S]-stereoisomers without bond breaking S Raghunathan, K Yadav, VC Rojisha, T Jaganade, V Prathyusha, ... Physical Chemistry Chemical Physics 22 (26), 14983-14991, 2020 | 10 | 2020 |
| Desolvation of peptide bond by O to S substitution impacts protein stability B Khatri, S Raghunathan, S Chakraborti, R Rahisuddin, S Kumaran, ... Angewandte Chemie International Edition 60 (47), 24870-24874, 2021 | 9 | 2021 |
| Polarizable multipolar molecular dynamics using distributed point charges M Devereux, M Pezzella, S Raghunathan, M Meuwly Journal of chemical theory and computation 16 (12), 7267-7280, 2020 | 9 | 2020 |
| Multiscale Modeling of Wobble to Watson–Crick-Like Guanine–Uracil Tautomerization Pathways in RNA S Chandorkar, S Raghunathan, T Jaganade, UD Priyakumar International journal of molecular sciences 22 (11), 5411, 2021 | 8 | 2021 |
| Limits of the creation of electronic wave packets using time-dependent density functional theory S Raghunathan, M Nest The Journal of Physical Chemistry A 116 (33), 8490-8493, 2012 | 7 | 2012 |
| Urea-water solvation of protein side chain models T Jaganade, A Chattopadhyay, S Raghunathan, UD Priyakumar Journal of Molecular Liquids 311, 113191, 2020 | 5 | 2020 |
U. Deva PriyakumarProfessor, IIIT Hyderabad確認したメール アドレス: iiit.ac.in
