Structure and Dynamics of Au+ Ion in Aqueous Solution: Ab Initio QM/MM MD Simulations
Author:
Affiliation:
1. Contribution from the Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria
Publisher
American Chemical Society (ACS)
Subject
Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis
Link
https://pubs.acs.org/doi/pdf/10.1021/ja037340f
Reference33 articles.
1. Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti3+, Cr3+, and Co3+
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4. Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations
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