Hydrated anions: From clusters to bulk solution with quasi-chemical theory

Autor: Gomez, Diego T., Pratt, Lawrence R., Asthagiri, Dilipkumar N., Rempe, Susan B.

The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of hydration free energies of ions, namely, \textit{quasi-chemical theor

Externí odkaz: http://arxiv.org/abs/2206.12319

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory.

Autor: Gomez DT; Department of Chemical & Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States., Pratt LR; Department of Chemical & Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States., Asthagiri DN; Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, United States., Rempe SB; Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.

Publikováno v: Accounts of chemical research [Acc Chem Res] 2022 Aug 16; Vol. 55 (16), pp. 2201-2212. Date of Electronic Publication: 2022 Jul 13.