Title of article
On the Elber–Karplus reaction path-following method and related procedures
Author/Authors
Stachَ، نويسنده , , L.L. and Dِmِtِr، نويسنده , , Gy. and Bلn، نويسنده , , M.I.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1999
Pages
7
From page
328
To page
334
Abstract
It is shown through a mathematical proof and by using simple test examples that the fundamental principles of the method of Elber and Karplus (EK) for determining reaction paths are incorrect. Therefore the method, including its improved versions, and the results obtained with the algorithms based on the stategy of EK, even when they are in concordance with experimental data, should be accepted with reservations.
Journal title
Chemical Physics Letters
Serial Year
1999
Journal title
Chemical Physics Letters
Record number
1779452
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