Computational predictions of metal –macrocycle stability constants require accurate treatments of local solvent and pH effects

Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00611H, PaperBrian M. Gentry, Tae Hoon Choi, William S. Belfield, John A. Keith Benchmarking quantum chemistry calculation schemes for accurate predictions of absolute stability constants of metal –macrocycle complexes. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 13, 2021 Category: Chemistry Authors: Brian M. Gentry Source Type: research