Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration.

Autor: Broderick, Dustin R., Herbert, John M.

Publikováno v: Journal of Chemical Physics; 11/7/2023, Vol. 159 Issue 17, p1-12, 12p

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Water-Mediated Charge Transfer and Electron Localization in a Co 3 Fe 2 Cyanide-Bridged Trigonal Bipyramidal Complex.

Autor: Hruska E; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Zhu Q; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Biswas S; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Fortunato MT; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Broderick DR; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Morales CM; Department of Chemistry, University of Mount Union, Alliance, Ohio 44601, United States., Herbert JM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Turro C; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., Baker LR; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Mar 27; Vol. 146 (12), pp. 8031-8042. Date of Electronic Publication: 2024 Mar 13.