The DOI matches its Crossref record.
Reaction field treatment of charge penetration
Abstract
Treatment of the important electrostatic effects of solvation by means of reaction field theory is becoming common in electronic structure calculations on molecules. Most extant reaction field methods neglect or crudely approximate the often important influence of volume polarization arising from solute charge that quantum mechanically penetrates outside the cavity that nominally encloses it. This work proposes and examines a new formulation that provides an accurate simulation of volume polarization effects while being much simpler to implement and use than an exact treatment. Detailed comparisons with other related methods are also given.
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
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Zhan, C.-G., & Dixon, D. A. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp0311512 · Cited by 191
Metadata
- Authors
- Chipman, D. M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-04-01
- Volume
- 112
- Issue
- 13
- Pages
- 5558-5565
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1998927892
- Cited by
- 276
- References
- 0
- FWCI
- 6.16
- Type
- journal article
- Language
- en
- Open access
- closed
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
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.
