The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
Abstract
We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical reactions, and train its parameters for the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases are considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for alpha-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.
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
The Properties of Water: Insights from Quantum Simulations
Paesani, F., & Voth, G. A. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810590c · Cited by 256
Cited by
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Self-citationExfoliation of a non-van der Waals material from iron ore hematite
Puthirath Balan, A., Radhakrishnan, S., Woellner, C. F., Sinha, S. K., Deng, L., Reyes, C. D. L., Rao, B. M., Paulose, M., Neupane, R., Apte, A., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-018-0134-y · Cited by 423
Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics
Manzano, H., Pellenq, R. J. M., Ulm, F.-J., Buehler, M. J., & van Duin, A. C. T. (2012) · Langmuir · doi:10.1021/la204338m · Cited by 271
Self-citationComputational chemistry for water-splitting electrocatalysis
Miao, L., Jia, W., Cao, X., & Jiao, L. (2024) · Chemical Society Reviews · doi:10.1039/d2cs01068b · Cited by 241
Joshi, K. L., Psofogiannakis, G., van Duin, A. C. T., & Raman, S. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp02612h · Cited by 97
Metadata
- Authors
- Aryanpour, M., van Duin, A. C. T., & Kubicki, J. D.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-05-10
- Volume
- 114
- Issue
- 21
- Pages
- 6298-6307
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2000195080
- Cited by
- 287
- References
- 1
- FWCI
- 4.94
- 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.
