The DOI matches its Crossref record; 27 of the 27 references it cites were found in a registry or an index.
Characterization of dynamics and reactivities of solvated ions by ab initio simulations
Abstract
Based on a systematic investigation of trajectories of ab initio quantum mechanical/molecular mechanical simulations of numerous cations in water a standardized procedure for the evaluation of mean ligand residence times is proposed. For the characterization of reactivity and structure‐breaking/structure‐forming properties of the ions a measure is derived from the mean residence times calculated with different time limits. It is shown that ab initio simulations can provide much insight into ultrafast dynamics that are presently not easily accessible by experiment. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 211–217, 2004
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Cites
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
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Auxiliary basis sets to approximate Coulomb potentials
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Cited by
Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential
Jiao, D., King, C., Grossfield, A., Darden, T. A., & Ren, P. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp062230r · Cited by 278
Tommaso, D. D., & de Leeuw, N. H. (2010) · Phys. Chem. Chem. Phys. · doi:10.1039/b915329b · Cited by 139
Metadata
- Authors
- Hofer, T. S., Tran, H. T., Schwenk, C. F., & Rode, B. M.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2003-11-18
- Volume
- 25
- Issue
- 2
- Pages
- 211-217
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W1994713561
- Cited by
- 277
- References
- 27
- FWCI
- 8.43
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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