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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores.
Finkelstein J, Smith JS, Mniszewski SM, Barros K, Negre CFA, Rubensson EH, Niklasson AMN. Finkelstein J, et al. Among authors: barros k. J Chem Theory Comput. 2021 Oct 12;17(10):6180-6192. doi: 10.1021/acs.jctc.1c00726. Epub 2021 Oct 1. J Chem Theory Comput. 2021. PMID: 34595916
Discovering a Transferable Charge Assignment Model Using Machine Learning.
Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Sifain AE, et al. Among authors: barros k. J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27. J Phys Chem Lett. 2018. PMID: 30039707
Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.
Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S. Nebgen B, et al. Among authors: barros k. J Chem Theory Comput. 2018 Sep 11;14(9):4687-4698. doi: 10.1021/acs.jctc.8b00524. Epub 2018 Aug 17. J Chem Theory Comput. 2018. PMID: 30064217
Automated discovery of a robust interatomic potential for aluminum.
Smith JS, Nebgen B, Mathew N, Chen J, Lubbers N, Burakovsky L, Tretiak S, Nam HA, Germann T, Fensin S, Barros K. Smith JS, et al. Among authors: barros k. Nat Commun. 2021 Feb 23;12(1):1257. doi: 10.1038/s41467-021-21376-0. Nat Commun. 2021. PMID: 33623036 Free PMC article.
The Rise of Neural Networks for Materials and Chemical Dynamics.
Kulichenko M, Smith JS, Nebgen B, Li YW, Fedik N, Boldyrev AI, Lubbers N, Barros K, Tretiak S. Kulichenko M, et al. Among authors: barros k. J Phys Chem Lett. 2021 Jul 8;12(26):6227-6243. doi: 10.1021/acs.jpclett.1c01357. Epub 2021 Jul 1. J Phys Chem Lett. 2021. PMID: 34196559 Free article.
122 results