Premium
Comment “On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states” [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387–406]
Author(s) -
Quapp Wolfgang
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(20010415)22:5<537::aid-jcc1025>3.0.co;2-4
Subject(s) - saddle point , potential energy surface , potential energy , quadratic equation , transition state , path (computing) , mathematics , energy (signal processing) , reaction coordinate , surface (topology) , combinatorics , chemistry , computational chemistry , physics , geometry , quantum mechanics , computer science , statistics , molecule , biochemistry , programming language , catalysis
The difference is explained between steepest ascent and following a reduced gradient (distinguished coordinate method) for the location of saddle points. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 537–540, 2001