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Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface

Schmerwitz, YLA; Asgeirsson, V; Jónsson, H

Jónsson, H (通讯作者),Univ Iceland VR III, Sci Inst, IS-107 Reykjavik, Iceland.;Jónsson, H (通讯作者),Univ Iceland VR III, Fac Phys Sci, IS-107 Reykjavik, Iceland.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023; 20 (1): 155

Abstract

In reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it i......

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