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Digitale Medien

Transition structure modeling by intersecting potential energy surfaces (1994)

Jensen, Frank

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 15 (1994), S. 1199-1216

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: A previously proposed method of modeling force field transition structures as the lowest energy structure on the seam of two intersecting potential energy surfaces is improved with respect to the force field expression and the efficiency of the optimization algorithm. Comparison with ab initio and experimental results show that the force field method may have the potential of achieving almost quantitative results. It appears that the results from transition state modeling are currently limited by the accuracy of the underlying force field. © 1994 by John Wiley & Sons, Inc.

Zusätzliches Material: 16 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540151103

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