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