title: Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory.
abstract: Basin-hopping sampling has been widely used for searching local minima on a potential energy surface. Reaction intermediates including reactants and products are also local minima composed of a reaction path, but their brute-force sampling is too demanding because of large degrees of freedom. We developed an efficient Monte Carlo basin-hopping method to sample reaction intermediates through the fragmentation of molecules and a postanalysis scheme using the graph theory with a matrix representation of molecular structures. The former greatly reduces the dimension of a given potential energy surface, while the latter offers not only the effective screening of resulting local minima toward desirable intermediates but also their automatic ordering along a reaction path. We combined it with the density functional tight binding method for rapid calculations and tested its performance for organic reactions.
authors.affiliation: Department of Chemistry, KAIST , 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea.
authors.forename: Yeonjoon
authors.initials: Y
authors.lastname: Kim
authors.affiliation: Department of Chemistry, KAIST , 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea.
authors.forename: Sunghwan
authors.initials: S
authors.lastname: Choi
authors.affiliation: Department of Chemistry, KAIST , 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea.|KAIST Institute for NanoCentury, KAIST , 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea.
authors.forename: Woo Youn
authors.initials: WY
authors.lastname: Kim