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- W1998248811 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." @default.
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- W1998248811 date "2014-05-22" @default.
- W1998248811 modified "2023-10-17" @default.
- W1998248811 title "Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory" @default.
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- W1998248811 doi "https://doi.org/10.1021/ct500136x" @default.
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