The DOI matches its Crossref record; 68 of the 68 references it cites were found in a registry or an index.
Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods
Abstract
The performance of 18 density functional approximations has been tested for a very challenging task, the calculations of rate constants for radical‐molecule reactions in aqueous solution. Despite of the many difficulties involved in such an enterprise, six of them provide high quality results, and are recommended to that purpose. They are LC‐ωPBE, M06‐2X, BMK, B2PLYP, M05‐2X, and MN12SX, in that order. This trend was obtained using experimental data as reference. The other relevant aspects used in this benchmark are: (i) the SMD model for mimicking the solvent; (ii) the conventional transition state, the zero‐curvature tunneling correction, and the limit imposed by diffusion for the calculation of the rate constants. Even though changing any of these aspects might alter the trend in performance, at least, when using them, the aforementioned functionals can be successfully used to obtain high quality kinetic data for the kind of reactions investigated in this work. © 2014 Wiley Periodicals, Inc.
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
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
Marenich, A. V., Cramer, C. J., & Truhlar, D. G. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810292n · Cited by 17,843
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
Yanai, T., Tew, D. P., & Handy, N. C. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.06.011 · Cited by 14,976
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,614
Buxton, G. V., Greenstock, C. L., Helman, W. P., & Ross, A. B. (1988) · Journal of Physical and Chemical Reference Data · doi:10.1063/1.555805 · Cited by 12,332
Cited by
Phenolic Melatonin-Related Compounds: Their Role as Chemical Protectors against Oxidative Stress
Galano, A., Castañeda-Arriaga, R., Pérez-González, A., Tan, D.-X., & Reiter, R. (2016) · Molecules · doi:10.3390/molecules21111442 · Cited by 60
Self-citationSpiegel, M. (2025) · Chemistry – A European Journal · doi:10.1002/chem.202403755 · Cited by 12
Metadata
- Authors
- Galano, A., & Alvarez‐Idaboy, J. R.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2014-08-21
- Volume
- 35
- Issue
- 28
- Pages
- 2019-2026
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2157242394
- Cited by
- 294
- References
- 68
- FWCI
- 6.99
- 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
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods. https://app.cochat.ai/papers/10.1002/jcc.23715
- The paper
- Galano, A., & Alvarez‐Idaboy, J. R. (2014). Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.23715
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.
