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Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling.

Authors
  • Simm, Gregor N1
  • Türtscher, Paul L1
  • Reiher, Markus1
  • 1 Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland. , (Switzerland)
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
May 05, 2020
Volume
41
Issue
12
Pages
1144–1155
Identifiers
DOI: 10.1002/jcc.26161
PMID: 32027384
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric continuum embedding and microsolvated quantum chemical modeling to explicit molecular dynamics highlight this situation. Here, we focus on quantum chemical microsolvation and discuss an explicit conformational sampling ansatz to make this approach systematic. For this purpose, we introduce an algorithm for rolling and automated microsolvation of solutes. Our protocol takes conformational sampling and rearrangements in the solvent shell into account. Its reliability is assessed by monitoring the evolution of the spread and average of the observables of interest. © 2020 Wiley Periodicals, Inc.

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