@inbook{cb1bb3fce67c4e9f833ee85fed37ec2c,
title = "Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis",
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 modeling 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 modeling techniques are showcased, and remaining challenges are discussed.",
keywords = "Continuum solvent, Explicit solvent simulation, Non-equilibrium solvation, pK values, Redox potentials, Solvation",
author = "Longkun Xu and Coote, {Michelle L.}",
year = "2022",
doi = "10.1016/bs.arcc.2022.09.001",
language = "English",
isbn = "9780323990929",
volume = "18",
series = "Annual Reports in Computational Chemistry",
publisher = "Elsevier Ltd.",
pages = "53--121",
editor = "Dixon, {David A.}",
booktitle = "Annual Reports in Computational Chemistry",
address = "United Kingdom",
}