Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States
Publication type: Journal Article
Publication date: 1993-01-01
scimago Q2
wos Q3
SJR: 0.723
CiteScore: 4.2
Impact factor: 2.4
ISSN: 00212148, 18695868
General Chemistry
Abstract
A linear synchronous transit or quadratic synchronous transit approach is used to get closer to the quadratic region of the transition state and then quasi-newton or eigenvector following methods are used to complete the optimization. With an empirical estimate of the hessian, these methods converge efficiently for a variety of transition states from a range of starting structures.
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Total citations:
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Peng C., Schlegel H. B. Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States // Israel Journal of Chemistry. 1993. Vol. 33. No. 4. pp. 449-454.
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Peng C., Schlegel H. B. Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States // Israel Journal of Chemistry. 1993. Vol. 33. No. 4. pp. 449-454.
Cite this
RIS
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TY - JOUR
DO - 10.1002/ijch.199300051
UR - https://doi.org/10.1002/ijch.199300051
TI - Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States
T2 - Israel Journal of Chemistry
AU - Peng, Chunyang
AU - Schlegel, H. Bernhard
PY - 1993
DA - 1993/01/01
PB - Wiley
SP - 449-454
IS - 4
VL - 33
SN - 0021-2148
SN - 1869-5868
ER -
Cite this
BibTex (up to 50 authors)
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@article{1993_Peng,
author = {Chunyang Peng and H. Bernhard Schlegel},
title = {Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States},
journal = {Israel Journal of Chemistry},
year = {1993},
volume = {33},
publisher = {Wiley},
month = {jan},
url = {https://doi.org/10.1002/ijch.199300051},
number = {4},
pages = {449--454},
doi = {10.1002/ijch.199300051}
}
Cite this
MLA
Copy
Peng, Chunyang, and H. Bernhard Schlegel. “Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States.” Israel Journal of Chemistry, vol. 33, no. 4, Jan. 1993, pp. 449-454. https://doi.org/10.1002/ijch.199300051.