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• W1182892309 abstract "Abstract Transition states (index-1 saddle points) play a crucial role in determining the rates of chemical transformations but their reliable identification remains challenging in many applications. In the current literature deterministic global optimization methods have been employed for the location of transition states (TSs) by initially finding all stationary points and then identifying the TSs among the set of solutions. Aiming to focus the computational effort on the location of TSs of general nonlinear, three times continuously differentiable functions, we introduce regional tests for the identification of hyper-rectangular areas that do not contain any TS or that may contain a unique TS. These tests can be used within the framework of global optimization methods with the potential of reducing the computational time for TS location. We present the theory behind the tests and results on a simple benchmark function." @default.
• W1182892309 created "2016-06-24" @default.
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• W1182892309 date "2015-01-01" @default.
• W1182892309 modified "2023-09-27" @default.
• W1182892309 title "Deterministic Global Optimization and Transition States" @default.
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• W1182892309 doi "https://doi.org/10.1016/b978-0-444-63578-5.50137-7" @default.
• W1182892309 hasPublicationYear "2015" @default.
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