The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Accurate reaction paths using a Hessian based predictor–corrector integrator
Abstract
Central to the theoretical description of a chemical reaction is the reaction pathway. The intrinsic reaction coordinate is defined as the steepest descent path in mass weighted Cartesian coordinates that connects the transition state to reactants and products. In this work, a new integrator for the steepest descent pathway is presented. This method is a Hessian based predictor–corrector algorithm that affords pathways comparable to our previous fourth order method at the cost of a second order approach. The proposed integrator is tested on an analytic surface, four moderately sized chemical reactions, and one larger organometallic system.
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Cites
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
Cited by
Hratchian, H. P., & Schlegel, H. B. (2005) · Journal of Chemical Theory and Computation · doi:10.1021/ct0499783 · Cited by 985
Self-citationHratchian, H. P., & Schlegel, H. B. (2005) · Theory and Applications of Computational Chemistry · doi:10.1016/b978-044451719-7/50053-6 · Cited by 360
Self-citationBrovarets, O. O., & Hovorun, D. M. (2014) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2012.755795 · Cited by 148
Brovarets’, O. O., & Hovorun, D. M. (2014) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2013.822829 · Cited by 96
Modelling proton tunnelling in the adenine–thymine base pair
Godbeer, A. D., Al-Khalili, J. S., & Stevenson, P. D. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp00472a · Cited by 78
Metadata
- Authors
- Hratchian, H. P., & Schlegel, H. B.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-06-01
- Volume
- 120
- Issue
- 21
- Pages
- 9918-9924
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2079133298
- Cited by
- 951
- References
- 1
- FWCI
- 2.66
- Type
- journal article
- Language
- en
- Open access
- closed
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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.
