Akshaya Kumar Das

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Mojtaba Haghighatlari, Jie Li, Xingyi Guan et al. · Digital Discovery · 2022 · 133 citations · Full text

Computing, Computer Science, Physics +11

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Yuezhi Mao, Matthias Loipersberger, Paul R. Horn et al. · Annual Review of Physical Chemistry · 2021 · 129 citations · Full text

Natural Sciences, Chemistry, Physics +12

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis

Akshaya Kumar Das, Lars Urban, Itai Leven et al. · Journal of Chemical Theory and Computation · 2019 · 76 citations · Full text

Natural Sciences, Chemistry, Physics +17

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

Akshaya Kumar Das, Omar Demerdash, Teresa Head‐Gordon · Journal of Chemical Theory and Computation · 2018 · 47 citations · Full text

Natural Sciences, Chemistry, Physics +17

Structural Interpretation of Metastable States in Myoglobin–NO

Maksym Soloviov, Akshaya Kumar Das, Markus Meuwly · Angewandte Chemie International Edition · 2016 · 36 citations

Natural Sciences, Biophysics, Chemistry +13