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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: li x. 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.
Density of States Guided Møller-Plesset Perturbation Theory.
Lestrange PJ, Peng B, Ding F, Trucks GW, Frisch MJ, Li X. Lestrange PJ, et al. Among authors: li x. J Chem Theory Comput. 2014 May 13;10(5):1910-4. doi: 10.1021/ct400765a. J Chem Theory Comput. 2014. PMID: 26580520
Direct ab Initio (Meta-)Surface-Hopping Dynamics.
Lingerfelt DB, Williams-Young DB, Petrone A, Li X. Lingerfelt DB, et al. Among authors: li x. J Chem Theory Comput. 2016 Mar 8;12(3):935-45. doi: 10.1021/acs.jctc.5b00697. Epub 2016 Feb 23. J Chem Theory Comput. 2016. PMID: 26855086
Ab Initio Transient Vibrational Spectral Analysis.
Petrone A, Lingerfelt DB, Williams-Young DB, Li X. Petrone A, et al. Among authors: li x. J Phys Chem Lett. 2016 Nov 17;7(22):4501-4508. doi: 10.1021/acs.jpclett.6b02292. Epub 2016 Oct 31. J Phys Chem Lett. 2016. PMID: 27788583
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