Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis
Date
2022-11-05
Authors
Xu, Longkun
Coote, Michelle
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
In this work we review recent studies in the field of computational solvation. Methods at different scales from ab initio to force field calculations with both implicit solvent and explicit solvent modelling are covered. Developments in data science and computer hardware are also
highlighted, as are solvation databases, recommended parameters and benchmarking results. Recent applications employing different solvation modelling techniques are showcases, and remaining challenges are discussed.
Description
Keywords
solvation, continuum solvent, explicit solvent simulation, non-equilibrium solvation, redox potentials, pKa values
Citation
Collections
Source
Type
Book chapter
Book Title
Annual Reports on Computational Chemistry
Entity type
Access Statement
License Rights
DOI
Restricted until
2099-12-31
Downloads
File
Description
Author Accepted Manuscript