Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen‐storage catalyst: A classical and ab initio molecular simulation study-Reference-Cited by-同舟云学术

Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen‐storage catalyst: A classical and ab initio molecular simulation study

Published:2014-01-04 Issue:9 Volume:35 Page:683-691
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Bandaru Sateesh¹²,English Niall J.¹²,MacElroy J. M. D.¹²

Affiliation:

1. The SFI Strategic Research Cluster in Solar Energy ConversionUniversity College DublinBelfieldDublin 4 Ireland

2. School of Chemical and Bioprocess EngineeringUniversity College DublinBelfieldDublin 4 Ireland

Funder

Science Foundation Ireland

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.23514

Reference41 articles.

1. Specific Solvent Effects in the Alkylation of Enolate Anions. II. Relationships between Structure and Physical Properties of Additives and Their Catalytic Efficiencies

2. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

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