The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems
Abstract
Two different semiclassical approaches are presented for extending flux correlation function methodology for computing thermal reaction rate constants, which has been extremely successful for the “direct” calculation of rate constants in small molecule (∼3–4 atoms) reactions, to complex molecular systems, i.e., those with many degrees of freedom. First is the popular mixed quantum-classical approach that has been widely used by many persons, and second is an approximate version of the semiclassical initial value representation that has recently undergone a rebirth of interest as a way for including quantum effects in molecular dynamics simulations. Both of these are applied to the widely studied system-bath model, a one-dimensional double well potential linearly coupled to an infinite bath of harmonic oscillators. The former approximation is found to be rather poor while the latter is quite good.
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
On the Quantum Correction For Thermodynamic Equilibrium
Wigner, E. (1932) · Physical Review · doi:10.1103/physrev.40.749 · Cited by 9,283
Dynamics of the dissipative two-state system
Leggett, A. J., Chakravarty, S., Dorsey, A. T., Fisher, M. P. A., Garg, A., & Zwerger, W. (1987) · Reviews of Modern Physics · doi:10.1103/revmodphys.59.1 · Cited by 5,109
Numerical Methods for Large Eigenvalue Problems: Revised Edition
Saad, Y. (2011) · doi:10.1137/1.9781611970739 · Cited by 2,364
Cited by
Huo, P., & Coker, D. F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3498901 · Cited by 134
Calculating the thermal rate constant with exponential speedup on a quantum computer
Lidar, D. A., & Wang, H. (1999) · Physical Review E · doi:10.1103/physreve.59.2429 · Cited by 115
Self-citation
Metadata
- Authors
- Wang, H., Sun, X., & Miller, W. H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-06-15
- Volume
- 108
- Issue
- 23
- Pages
- 9726-9736
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2030371331
- Cited by
- 428
- References
- 3
- FWCI
- 13.26
- 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: Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems. https://app.cochat.ai/papers/10.1063/1.476447
- The paper
- Wang, H., Sun, X., & Miller, W. H. (1998). Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.476447
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.
