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Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach

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Metadaten
Document Type:Article
Language:English
Author:Berhane Temelso, Thorsten Köddermann, Karl N. Kirschner, Katurah Klein, George C. Shields
Parent Title (English):Computational and Theoretical Chemistry
Volume:1021
Number of pages:9
First Page:240
Last Page:248
ISSN:2210-271X
DOI:https://doi.org/10.1016/j.comptc.2013.07.039
Publisher:Elsevier
Date of first publication:2013/08/06
Keyword:Force field optimization; Hydrogen bonding; Hydronium; MP2; Molecular dynamics; Solvation of protons
Dewey Decimal Classification (DDC):5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Entry in this database:2021/05/18