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Shampa Raghunathan
Shampa Raghunathan
Assistant Professor, Mahindra University, Hyderabad, India
Verified email at mahindrauniversity.edu.in
Title
Cited by
Cited by
Year
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
542011
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
502012
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
412020
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
412009
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
402014
Molecular representations for machine learning applications in chemistry
S Raghunathan, UD Priyakumar
International Journal of Quantum Chemistry 122 (7), e26870, 2022
362022
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
312021
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
282012
Urea-aromatic interactions in biology
S Raghunathan, T Jaganade, UD Priyakumar
Biophysical Reviews 12, 65-84, 2020
272020
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
272018
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
212009
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
182021
Electron dynamics across molecular wires: A time-dependent configuration interaction study
R Ramakrishnan, S Raghunathan, M Nest
Chemical Physics 420, 44-49, 2013
132013
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
112010
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
102020
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
92021
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
92020
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
72021
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
72012
Urea-water solvation of protein side chain models
T Jaganade, A Chattopadhyay, S Raghunathan, UD Priyakumar
Journal of Molecular Liquids 311, 113191, 2020
52020
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