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A Perspective on Sustainable Computational Chemistry Software Development and Integration.
Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM. Di Felice R, et al. Among authors: niklasson amn. J Chem Theory Comput. 2023 Oct 24;19(20):7056-7076. doi: 10.1021/acs.jctc.3c00419. Epub 2023 Sep 28. J Chem Theory Comput. 2023. PMID: 37769271 Free PMC article.
Extended Lagrangian Excited State Molecular Dynamics.
Bjorgaard JA, Sheppard D, Tretiak S, Niklasson AMN. Bjorgaard JA, et al. Among authors: niklasson amn. J Chem Theory Comput. 2018 Feb 13;14(2):799-806. doi: 10.1021/acs.jctc.7b00857. Epub 2018 Jan 31. J Chem Theory Comput. 2018. PMID: 29316401
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: niklasson amn. 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
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network.
Finkelstein J, Rubensson EH, Mniszewski SM, Negre CFA, Niklasson AMN. Finkelstein J, et al. Among authors: niklasson amn. J Chem Theory Comput. 2022 Jul 12;18(7):4255-4268. doi: 10.1021/acs.jctc.2c00274. Epub 2022 Jun 7. J Chem Theory Comput. 2022. PMID: 35670603
57 results