| Charge migration and charge transfer in molecular systems HJ Wörner, CA Arrell, N Banerji, A Cannizzo, M Chergui, AK Das, ... Structural dynamics 4 (6), 2017 | 196 | 2017 |
| NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces M Haghighatlari, J Li, X Guan, O Zhang, A Das, CJ Stein, F Heidar-Zadeh, ... Digital Discovery 1 (3), 333-343, 2022 | 82 | 2022 |
| From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis Y Mao, M Loipersberger, PR Horn, A Das, O Demerdash, DS Levine, ... Annual review of physical chemistry 72 (1), 641-666, 2021 | 70 | 2021 |
| Development of an advanced force field for water using variational energy decomposition analysis AK Das, L Urban, I Leven, M Loipersberger, A Aldossary, M Head-Gordon, ... Journal of chemical theory and computation 15 (9), 5001-5013, 2019 | 59 | 2019 |
| Improvements to the AMOEBA force field by introducing anisotropic atomic polarizability of the water molecule AK Das, ON Demerdash, T Head-Gordon Journal of chemical theory and computation 14 (12), 6722-6733, 2018 | 36 | 2018 |
| Advances in chia seed research A Das Adv. Biotechnol. Microbiol 5, 5-7, 2018 | 33 | 2018 |
| Structural Interpretation of Metastable States in Myoglobin–NO M Soloviov, AK Das, M Meuwly Angewandte Chemie International Edition 55 (34), 10126-10130, 2016 | 33 | 2016 |
| Reactive molecular dynamics for the [Cl–CH3–Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields S Brickel, AK Das, OT Unke, HT Turan, M Meuwly Electronic Structure 1 (2), 024002, 2019 | 27 | 2019 |
| Inner-Shell Water Rearrangement Following Photoexcitation of Tris (2, 2′-bipyridine) iron (II) AK Das, RV Solomon, F Hofmann, M Meuwly The Journal of Physical Chemistry B 120 (1), 206-216, 2016 | 25 | 2016 |
| Copper oxidation/reduction in water and protein: studies with dftb3/mm and valbond molecular dynamics simulations H Jin, P Goyal, AK Das, M Gaus, M Meuwly, Q Cui The Journal of Physical Chemistry B 120 (8), 1894-1910, 2016 | 23 | 2016 |
| Qualitative observation of reversible phase change in astrochemical ethanethiol ices using infrared spectroscopy S Pavithraa, RRJ Methikkalam, P Gorai, JI Lo, A Das, BNR Sekhar, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 178, 166-170, 2017 | 21 | 2017 |
| A reactive force field with coarse-grained electrons for liquid water I Leven, H Hao, AK Das, T Head-Gordon The journal of physical chemistry letters 11 (21), 9240-9247, 2020 | 18 | 2020 |
| Profitable exploitation of coffee pulp-a review A Das, N Venkatachalapathy International Journal of Applied and Natural Sciences 5 (1), 75-82, 2016 | 17 | 2016 |
| Kinetic analysis and structural interpretation of competitive ligand binding for NO dioxygenation in truncated hemoglobin N AK Das, M Meuwly Angewandte Chemie International Edition 57 (13), 3509-3513, 2018 | 16 | 2018 |
| Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study PA Cazade, H Tran, T Bereau, AK Das, F Kläsi, P Hamm, M Meuwly The Journal of chemical physics 142 (21), 2015 | 16 | 2015 |
| Development of a many-body force field for aqueous alkali metal and halogen ions: an energy decomposition analysis guided approach AK Das, M Liu, T Head-Gordon Journal of Chemical Theory and Computation 18 (2), 953-967, 2022 | 14 | 2022 |
| Infrared spectra and chemical abundance of methyl propionate in icy astrochemical conditions B Sivaraman, N Radhika, A Das, G Gopakumar, L Majumdar, ... Monthly Notices of the Royal Astronomical Society 448 (2), 1372-1377, 2015 | 14 | 2015 |
| Residue from vacuum ultraviolet irradiation of benzene ices: Insights into the physical structure of astrophysical dust KK Rahul, E Shivakarthik, JK Meka, A Das, V Chandrasekaran, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 231, 117797, 2020 | 13 | 2020 |
| Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and … M Loipersberger, J Lee, Y Mao, AK Das, K Ikeda, J Thirman, ... The Journal of Physical Chemistry A 123 (44), 9621-9633, 2019 | 13 | 2019 |
| Configurational entropy of folded proteins and its importance for intrinsically disordered proteins M Liu, AK Das, J Lincoff, S Sasmal, SY Cheng, RM Vernon, ... International journal of molecular sciences 22 (7), 3420, 2021 | 12 | 2021 |
