Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition-Reference-Cited by-同舟云学术

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

Published:2018-02-13 Issue:4 Volume:14 Page:1841-1852
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Boereboom Jelle M.¹,Fleurat-Lessard Paul²^ORCID,Bulo Rosa E.¹^ORCID

Affiliation:

1. Inorganic Chemistry and Catalysis Group, Debye Institute for Nanomaterials Science, Utrecht University, Universiteitsweg 99, 3584 CG Utrecht, The Netherlands

2. Institut de Chimie Moléculaire de l’Université de Bourgogne (ICMUB, UMR-CNRS 6302), Université de Bourgogne Franche-Comté, 9 Avenue Alain Savary, 21078 Dijon Cedex, France

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01206

Reference72 articles.

1. Beiträge zur Kenntnis der Affinitätskoeffizienten der Alkylhaloide und der organischen Amine

2. Dynamics of Water Molecules in Aqueous Solvation Shells

3. Reorientional dynamics of water molecules in anionic hydration shells

4. Hydrogen bond dynamics in aqueous NaBr solutions

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