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- W4311456066 endingPage "140264" @default.
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- W4311456066 abstract "The morphology of nanocrystals plays a crucial role in determining their physical and chemical properties. It is important to develop a time-saving scheme used for the nanocrystals optimization, despite supercomputers having exhibited good performance for the optimization using quantum mechanics (QM) methods. Here, we report an iterative global optimization method, which combines the iterative QM and molecular mechanics (MM) methods. The QM/MM energy is described by using an effective and simple subtractive approach, and a genetic algorithm technique is developed. The benchmark simulations of gold nanocrystals reveal that the scheme is efficient in locating the global minimum of nanocrystals." @default.
- W4311456066 created "2022-12-26" @default.
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- W4311456066 date "2023-02-01" @default.
- W4311456066 modified "2023-09-26" @default.
- W4311456066 title "Global optimization of gold nanocrystals based on an iterative QM/MM method" @default.
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- W4311456066 doi "https://doi.org/10.1016/j.cplett.2022.140264" @default.
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