Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

Maeda, Satoshi; Ohno, Koichi; Morokuma, Keiji

doi:10.1039/c3cp44063j

Public

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

Published in Physical Chemistry Chemical Physics • Jan 1, 2013

Authors:

Satoshi Maeda

Koichi Ohno

Keiji Morokuma

Abstract

Global reaction route mapping (GRRM), a fully-automated search for all important reaction pathways relevant to a given purpose, on the basis of quantum chemical calculations enables systematic elucidation of complex chemical reaction mechanisms. However, GRRM had previously been limited to very simp...

Subject

Potential energy surface

Anharmonicity

Maxima and minima

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