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
170 2023 Machine learning interatomic potentials and long-range physics DM Anstine, O Isayev
The Journal of Physical Chemistry A 127 (11), 2417-2431, 2023
104 2023 AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs D Anstine, R Zubatyuk, O Isayev
48 2024 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
39 2019 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
36 2023 Effects of exchange-correlation potentials on the density-functional description of J Choi, EH Chang, DM Anstine, MEA Madjet, HS Chakraborty
Physical Review A 95 (2), 023404, 2017
35 2017 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
32 2021 Adsorption space for microporous polymers with diverse adsorbate species DM Anstine, D Tang, DS Sholl, CM Colina
npj Computational Materials 7 (1), 53, 2021
21 2021 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
20 2022 Sorption‐induced polymer rearrangement: approaches from molecular modeling DM Anstine, CM Colina
Polymer International 70 (7), 984-989, 2021
17 2021 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
17 2020 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
17 2020 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
15 2024 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
14 2015 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
12 2022 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
11 2024 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
11 2020 Δ 2 machine learning for reaction property prediction Q Zhao, DM Anstine, O Isayev, BM Savoie
Chemical Science 14 (46), 13392-13401, 2023
10 2023 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
9 2023 New Pd (ii) hemichelates devoid of incipient bridging CO⋯ Pd interactions C Werlé, DM Anstine, L Karmazin, C Bailly, L Ricard, JP Djukic
Dalton Transactions 45 (2), 607-617, 2016
9 2016 