The DOI matches its Crossref record.
Frozen density functional approach for ab initio calculations of solvated molecules
Open accessAbstract
A new density functional method for treatment of chemical processes in solution is presented. The method is based on freezing the electron density of the solvent molecules, while solving the eigenvalue problem for the solute Hamiltonian, which includes the effective potential of the solvent molecules. The method is developed and examined in the simple case of one solvent and one solute molecule. The results are encouraging and the deviation between the unfrozen and frozen treatments can be attributed to the kinetic energy functional used. The method can be implemented in ab initio calculations of solvation free energies, following a recent pseudopotential approach [Vaidehi et al., 19921.
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
OpenMolcas: From Source Code to Insight
Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., et al. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00532 · Cited by 1,114
Progress in Time-Dependent Density-Functional Theory
Casida, M. E., & Huix-Rotllant, M. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032511-143803 · Cited by 937
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science
Bauer, B., Bravyi, S., Motta, M., & Chan, G. K.-L. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00829 · Cited by 848
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
Orozco, M., & Luque, F. J. (2000) · Chemical Reviews · doi:10.1021/cr990052a · Cited by 622
Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights
Warshel, A. (2003) · Annual Review of Biophysics and Biomolecular Structure · doi:10.1146/annurev.biophys.32.110601.141807 · Cited by 503
Self-citation
Metadata
- Authors
- Wesolowski, T. A., & Warshel, A.
- Venue
- The Journal of Physical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1993-07
- Volume
- 97
- Issue
- 30
- Pages
- 8050-8053
- ISSN
- 0022-3654 (ISSN-L)
- 1541-5740
- OpenAlex
- W2025158009
- Cited by
- 797
- References
- 0
- FWCI
- 4.17
- 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: Frozen density functional approach for ab initio calculations of solvated molecules. https://app.cochat.ai/papers/10.1021/j100132a040
- The paper
- Wesolowski, T. A., & Warshel, A. (1993). Frozen density functional approach for ab initio calculations of solvated molecules. The Journal of Physical Chemistry. https://doi.org/10.1021/j100132a040
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.
