The DOI matches its Crossref record.
Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent
Open accessAbstract
Abstract A constrained molecular dynamics (MD) method for the calculation of the potential of mean force is described, and applied to study the solvent-separated and contact ion pair equilibrium in a polar solvent. The method uses holonomic constraints on the MD to fix ion pair internuclear separation. The average force exerted on the ions by the solvent is computed as a function of ion separation, and the potential of mean force follows from an integration of the mean force. The ion pair mean potential, the reaction equilibrium constant and the solvent structure in the vicinity of the ions are examined for two model solvents with differing molecular dipole moments. The relevance of this study for the dynamics of the contact ion pair-solvent separated ion pair reaction is pointed out.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Electrocatalysis for CO 2 conversion: from fundamentals to value-added products
Wang, G., Chen, J., Ding, Y., Cai, P., Yi, L., Li, Y., Tu, C., Hou, Y., Wen, Z., & Dai, L. (2021) · Chemical Society Reviews · doi:10.1039/d0cs00071j · Cited by 1,295
Constrained reaction coordinate dynamics for the simulation of rare events
Carter, E. A., Ciccotti, G., Hynes, J. T., & Kapral, R. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87314-2 · Cited by 1,020
Self-citationTheoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
Ion Pairing in Transition-Metal Organometallic Chemistry
Macchioni, A. (2005) · Chemical Reviews · doi:10.1021/cr0300439 · Cited by 549
Metadata
- Authors
- Ciccotti, G., Ferrario, M., Hynes, J. T., & Kapral, R.
- Venue
- Chemical Physics
- Publisher
- Elsevier BV
- Published
- 1989-01
- Volume
- 129
- Issue
- 2
- Pages
- 241-251
- ISSN
- 0301-0104 (ISSN-L)
- OpenAlex
- W2004904244
- Cited by
- 251
- References
- 0
- FWCI
- 7.64
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent. https://app.cochat.ai/papers/10.1016/0301-0104(89)80010-2
- The paper
- Ciccotti, G., Ferrario, M., Hynes, J. T., & Kapral, R. (1989). Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent. Chemical Physics. https://doi.org/10.1016/0301-0104(89)80010-2
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
