| Generative models as an emerging paradigm in the chemical sciences DM Anstine, O Isayev Journal of the American Chemical Society 145 (16), 8736-8750, 2023 | 328 | 2023 |
| Machine learning interatomic potentials and long-range physics DM Anstine, O Isayev The Journal of Physical Chemistry A 127 (11), 2417-2431, 2023 | 229 | 2023 |
| AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs DM Anstine, R Zubatyuk, O Isayev Chemical Science 16 (23), 10228-10244, 2025 | 176 | 2025 |
| The seventh blind test of crystal structure prediction: structure generation methods LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ... Structural Science 80 (6), 2024 | 81 | 2024 |
| The seventh blind test of crystal structure prediction: structure ranking methods LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ... Structural Science 80 (6), 2024 | 70 | 2024 |
| Two-dimensional energy histograms as features for machine learning to predict adsorption in diverse nanoporous materials K Shi, Z Li, DM Anstine, D Tang, CM Colina, DS Sholl, JI Siepmann, ... Journal of Chemical Theory and Computation 19 (14), 4568-4583, 2023 | 57 | 2023 |
| Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models Z Yu, DM Anstine, SE Boulfelfel, C Gu, CM Colina, DS Sholl ACS Applied Materials & Interfaces 13 (51), 61305-61315, 2021 | 52 | 2021 |
| A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations SJ Rukmani, G Kupgan, DM Anstine, CM Colina Molecular Simulation 45 (4-5), 310-321, 2019 | 49 | 2019 |
| Effects of exchange-correlation potentials on the density-functional description of versus photoionization J Choi, EH Chang, DM Anstine, MEA Madjet, HS Chakraborty Physical Review A 95 (2), 023404, 2017 | 38 | 2017 |
| Adsorption space for microporous polymers with diverse adsorbate species DM Anstine, D Tang, DS Sholl, CM Colina npj Computational Materials 7 (1), 53, 2021 | 28 | 2021 |
| Δ 2 machine learning for reaction property prediction Q Zhao, DM Anstine, O Isayev, BM Savoie Chemical Science 14 (46), 13392-13401, 2023 | 27 | 2023 |
| Effects of an atomistic modeling approach on predicted mechanical properties of glassy polymers via molecular dynamics DM Anstine, A Strachan, CM Colina Modelling and Simulation in Materials Science and Engineering 28 (2), 025006, 2020 | 25 | 2020 |
| PEGDA hydrogel structure from semi-dilute concentrations: insights from experiments and molecular simulations J Mercado-Montijo, DM Anstine, SJ Rukmani, CM Colina, JS Andrew Soft Matter 18 (18), 3565-3574, 2022 | 24 | 2022 |
| Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds DM Anstine, AG Demidov, NF Mendez, WJ Morgan, CM Colina Journal of Membrane Science 599, 117798, 2020 | 22 | 2020 |
| Sorption‐induced polymer rearrangement: approaches from molecular modeling DM Anstine, CM Colina Polymer International 70 (7), 984-989, 2021 | 19 | 2021 |
| Temperature effects in flexible adsorption processes for amorphous microporous polymers WJ Morgan, DM Anstine, CM Colina The Journal of Physical Chemistry B 126 (33), 6354-6365, 2022 | 18 | 2022 |
| Attosecond structures from the molecular cavity in fullerene photoemission time delay M Magrakvelidze, DM Anstine, G Dixit, MEA Madjet, HS Chakraborty Physical Review A 91 (5), 053407, 2015 | 17 | 2015 |
| Defect engineering of porous aromatic frameworks via end capping improves dioxane removal from water A Yang, BC Bukowski, DM Anstine, CM Colina, RQ Snurr, WR Dichtel Matter 6 (7), 2263-2273, 2023 | 14 | 2023 |
| An insight into structural and mechanical properties of ideal‐networked poly (ethylene glycol)–peptide hydrogels from molecular dynamics simulations SJ Rukmani, DM Anstine, A Munasinghe, CM Colina Macromolecular Chemistry and Physics 221 (3), 1900326, 2020 | 13 | 2020 |
| AIMNet2-rxn: A Machine Learned Potential for Generalized Reaction Modeling on a Millions-of-Pathways Scale DM Anstine, Q Zhao, R Zubatiuk, S Zhang, V Singla, F Nikitin, BM Savoie, ... | 12 | 2025 |
