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Page 1
Extended Born-Oppenheimer molecular dynamics.
Niklasson AM. Niklasson AM. Phys Rev Lett. 2008 Mar 28;100(12):123004. doi: 10.1103/PhysRevLett.100.123004. Epub 2008 Mar 25. Phys Rev Lett. 2008. PMID: 18517861
Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation.
Kulichenko M, Barros K, Lubbers N, Fedik N, Zhou G, Tretiak S, Nebgen B, Niklasson AMN. Kulichenko M, et al. Among authors: niklasson amn. J Chem Theory Comput. 2023 Jun 13;19(11):3209-3222. doi: 10.1021/acs.jctc.3c00234. Epub 2023 May 10. J Chem Theory Comput. 2023. PMID: 37163680
Recursive inverse factorization.
Rubensson EH, Bock N, Holmström E, Niklasson AM. Rubensson EH, et al. Among authors: niklasson am. J Chem Phys. 2008 Mar 14;128(10):104105. doi: 10.1063/1.2884921. J Chem Phys. 2008. PMID: 18345875
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.
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
50 results