4.4 Review

Quantum-chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review

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Review Chemistry, Physical

Multiscale modeling strategy to solve fullerene formation mystery

Andrey M. Popov et al.

Summary: This paper reviews results obtained for different atomistic mechanisms by various modeling techniques and suggests a multiscale modeling strategy to solve the mystery of the high yield of abundant fullerene isomers. Although processes related to odd fullerenes seem to contribute mainly to the selection of abundant isomers, there is currently no conclusive evidence in favor of any specific atomistic mechanism. The suggested strategy involves describing sets of reactions between fullerene isomers using theoretical graph techniques and revealing reaction schemes through classical molecular dynamics simulations and ab initio calculations.

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