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Ion Pairing: From Water Clusters to the Aqueous Bulk
- 1.0473069 - ÚOCHB 2017 US eng J - Journal Article
Jungwirth, Pavel
Ion Pairing: From Water Clusters to the Aqueous Bulk.
Journal of Physical Chemistry B. Roč. 118, č. 35 (2014), s. 10333-10334. ISSN 1520-6106. E-ISSN 1520-5207
Institutional support: RVO:61388963
Keywords : Hofmeister series * side chains * dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.302, year: 2014
Molecular dynamics simulations with simple force fields tend to overestimate ion pairing, and the results are very sensitive to the interaction parameters. The situation can be improved significantly by careful force field parametrization.
Permanent Link: http://hdl.handle.net/11104/0270238
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