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Title: Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods
Author: Albareda, Guillermo
Bofill i Villà, Josep M.
Ibério de Pinho Ribeiro
Quapp, Wolfgang
Rubio Martínez, Jaime
Keywords: Algorismes
Mecanismes de reacció (Química)
Química física
Reaction mechanisms (Chemistry)
Physical and theoretical chemistry
Issue Date: 7-May-2018
Publisher: Springer Verlag
Abstract: We revisit the so-called gentlest ascent dynamics reaction path model for finding saddle points of any index in multidimensional potential energy surfaces. The variational nature of the method is analyzed in detail, and an algorithm for the integration of its equations of motion is proposed based on the optimization-based shrinking dimer method. By means of three different two-dimensional model potential energy surfaces, we argue that the combination of the proposed method with Newtonian (dissipative) dynamics could lead to a practical scheme for the exhaustive exploration of potential energy landscapes.
Note: Versió postprint del document publicat a:
It is part of: Theoretical Chemistry Accounts, 2018, vol. 137, num. 73
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ISSN: 1432-881X
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Química Inorgànica i Orgànica)

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