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A global strategy for determining reaction paths

✍ Scribed by László L. Stachó; Miklós I. Bán


Publisher
Springer
Year
1992
Tongue
English
Weight
574 KB
Volume
83
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES


A method for determining reaction paths
✍ R. Elber; M. Karplus 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 544 KB

An algorithm is described for determining reaction paths between two known structures with many degrees of freedom. The method uses first-derivative techniques to optimize the entire path between the two end forms subject to certain constraints. The stability and convergence properties of the method