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An automated method to find transition states using chemical dynamics simulations

Emilio Martínez-Núñez1

  • 1Departamento de Química Física and Centro Singular de Investigación en Química Biológica y Materiales Moleculares, Campus Vida, Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.

Journal of Computational Chemistry
|November 22, 2014
PubMed

Keywords:
automated methodchemical dynamicspotential energy surfacetransition states

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