Shampa Raghunathan

Statistics

Publications

Citations

540

H-Index

Active since

2011

Affiliations

International Institute of Information Technology, Hyderabad(Current)

Technical University of Munich

Mahindra University

University of Basel

Shampa Raghunathan is an author at International Institute of Information Technology, Hyderabad specializing in natural sciences, chemistry, and physics.

ORCID

Publications per year

2011–2024

Publications

Molecular representations for machine learning applications in chemistry

Shampa Raghunathan, U. Deva Priyakumar · International Journal of Quantum Chemistry · 2021 · 94 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +12

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri et al. · The Journal of Physical Chemistry A · 2020 · 75 citations · Full text

Natural Sciences, Chemistry, Physics +17

Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching

Shampa Raghunathan, Mathias Nest · Journal of Chemical Theory and Computation · 2011 · 60 citations

Natural Sciences, Physics, Computational Chemistry +11

The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory

Shampa Raghunathan, Mathias Nest · Journal of Chemical Theory and Computation · 2012 · 55 citations

Natural Sciences, Chemistry, Physics +14

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

M. Devereux, Shampa Raghunathan, Dmitri G. Fedorov et al. · Journal of Chemical Theory and Computation · 2014 · 47 citations

Natural Sciences, Chemistry, Physics +17

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