| 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 | 219 | 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 | 110 | 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 | 90 | 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 | 68 | 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 | 39 | 2018 |
| Structural Interpretation of Metastable States in Myoglobin–NO M Soloviov, AK Das, M Meuwly Angewandte Chemie International Edition 55 (34), 10126-10130, 2016 | 35 | 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 | 28 | 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 | 26 | 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 | 24 | 2016 |
| 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 | 21 | 2020 |
| A benchmark dataset for Hydrogen Combustion X Guan, A Das, CJ Stein, F Heidar-Zadeh, L Bertels, M Liu, ... Scientific data 9 (1), 215, 2022 | 18 | 2022 |
| 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 | 18 | 2015 |
| 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 | 17 | 2018 |
| 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 | 16 | 2022 |
| 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 | 16 | 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 | 14 | 2021 |
| Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions MH Schmid, AK Das, CR Landis, M Meuwly Journal of chemical theory and computation 14 (7), 3565-3578, 2018 | 12 | 2018 |
| Multipolar force fields for amide-I spectroscopy from conformational dynamics of the alanine trimer P Mondal, PA Cazade, AK Das, T Bereau, M Meuwly The Journal of Physical Chemistry B 125 (39), 10928-10938, 2021 | 10 | 2021 |
| Ionic Covalent Organic Framework as a Dual Functional Sensor for Temperature and Humidity G Das, FA Ibrahim, ZA Khalil, P Bazin, F Chandra, RG AbdulHalim, ... Small, 2311064, 2024 | 8 | 2024 |
| Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions A Aldossary, M Gimferrer, Y Mao, H Hao, AK Das, P Salvador, ... The Journal of Physical Chemistry A 127 (7), 1760-1774, 2023 | 8 | 2023 |
