Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Longkun Xu, Michelle L. Coote

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

3 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationAnnual Reports in Computational Chemistry
EditorsDavid A. Dixon
Place of PublicationAmsterdam
PublisherElsevier Ltd
Chapter2
Pages53-121
Number of pages69
Volume18
ISBN (Print)9780323990929
DOIs
Publication statusPublished - 2022

Publication series

NameAnnual Reports in Computational Chemistry
Volume18
ISSN (Print)1574-1400
ISSN (Electronic)1875-5232

Keywords

  • Continuum solvent
  • Explicit solvent simulation
  • Non-equilibrium solvation
  • pK values
  • Redox potentials
  • Solvation

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