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Page 1
Acceleration without Disruption: DFT Software as a Service.
Ju F, Wei X, Huang L, Jenkins AJ, Xia L, Zhang J, Zhu J, Yang H, Shao B, Dai P, Williams-Young DB, Mayya A, Hooshmand Z, Efimovskaya A, Baker NA, Troyer M, Liu H. Ju F, et al. Among authors: williams young db. J Chem Theory Comput. 2024 Dec 24;20(24):10838-10851. doi: 10.1021/acs.jctc.4c00940. Epub 2024 Dec 11. J Chem Theory Comput. 2024. PMID: 39661351 Free PMC article.
Electronic structure simulations in the cloud computing environment.
Bylaska EJ, Panyala A, Bauman NP, Peng B, Pathak H, Mejia-Rodriguez D, Govind N, Williams-Young DB, Aprà E, Bagusetty A, Mutlu E, Jackson KA, Baruah T, Yamamoto Y, Pederson MR, Withanage KPK, Pedroza-Montero JN, Bilbrey JA, Choudhury S, Firoz J, Herman KM, Xantheas SS, Rigor P, Vila FD, Rehr JJ, Fung M, Grofe A, Johnston C, Baker N, Kaneko K, Liu H, Kowalski K. Bylaska EJ, et al. Among authors: williams young db. J Chem Phys. 2024 Oct 21;161(15):150902. doi: 10.1063/5.0226437. J Chem Phys. 2024. PMID: 39431777
JCTC Early Career Board Selects.
Burton HGA, Dong SS, Ghosh S, Gu B, Jackson NE, Keefer D, Lu Y, Monroe JI, Peng B, Pieri E, Spackman PR, Vacher M, Vuckovic S, Williams-Young D, Yang ZJ, Yue S, Zerze GH, Zhu T. Burton HGA, et al. Among authors: williams young d. J Chem Theory Comput. 2024 Jul 23;20(14):5785-5787. doi: 10.1021/acs.jctc.4c00787. J Chem Theory Comput. 2024. PMID: 39039974 No abstract available.
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: williams young db. 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.
34 results