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Description of the Electronic Structure of Organic Chemicals Using Semiempirical and ab initio Methods for Development of Toxicological QSARs.

โœ Scribed by Tatiana I. Netzeva; Aynur O. Aptula; Emilio Benfenati; Mark T. D. Cronin; Giuseppina Gini; Iglika Lessigiarska; Uko Maran; Marjan Vracko; Gerrit Schueuermann

Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

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A flexible nudged elastic band program f
A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods
โœ Dominic R. Alfonso; Kenneth D. Jordan ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 145 KB

## Abstract A driver program for carrying out nudged elastic band optimizations of minimum energy reaction pathways is described. This approach allows for the determination of minimum energy pathways using only energies and gradient information. The driver code has been interfaced with the GAUSSIAN