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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: xantheas ss. 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.
Photofragment slice imaging studies of pyrrole and the Xe...pyrrole cluster.
Rubio-Lago L, Zaouris D, Sakellariou Y, Sofikitis D, Kitsopoulos TN, Wang F, Yang X, Cronin B, Devine AL, King GA, Nix MG, Ashfold MN, Xantheas SS. Rubio-Lago L, et al. Among authors: xantheas ss. J Chem Phys. 2007 Aug 14;127(6):064306. doi: 10.1063/1.2754688. J Chem Phys. 2007. PMID: 17705595 Free article.
Controlling internal degrees: general discussion.
Ahmed M, Asmis K, Avdonin I, Beyer MK, Bieske E, Bougueroua S, Chou CW, Daly S, Dopfer O, Ellis-Gibbings L, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Johnson C, Johnson M, Jordan K, Krylov A, Mayer M, McCaslin L, McCoy AB, Neumark D, Ončák M, Oomens J, Rijs A, Rizzo T, Roithová J, Sarre P, Schlemmer S, Simons J, Stockett M, Trevitt A, Verlet J, Wang XB, Wester R, Willitsch S, Xantheas S. Ahmed M, et al. Faraday Discuss. 2019 Jul 18;217(0):138-171. doi: 10.1039/c9fd90032b. Faraday Discuss. 2019. PMID: 31276148 No abstract available.
133 results