scientific article; zbMATH DE number 1996310

MaRDI QIDQ4432279zbMATH OpenFDO

Authors Cristian Cardenas-Lailhacar, Michael Zerner

Publication date 25 January 2004

zbMATH Keywords

ammonia isomerization reactionhydrogen cyanidemethyl iminesymmetric inversion of ammonia

Mathematics Subject Classification ID

Computational methods for problems pertaining to biology (92-08) Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.) (92C45) Classical flows, reactions, etc. in chemistry (92E20)

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Cited in

(4)

• Enclosure of all index-1 saddle points of general nonlinear functions
• PASTA: Python algorithms for searching transition states
• Empathes: a general code for nudged elastic band transition states search
• Iterative minimization algorithm for efficient calculations of transition states

Describes a project that uses

Uses Software

• ZINDO

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