Deterministic global optimization of molecular structures using interval analysis
نویسندگان
چکیده
منابع مشابه
Deterministic global optimization of molecular structures using interval analysis
The search for the global minimum of a molecular potential energy surface is a challenging problem. The molecular structure corresponding to the global minimum is of particular importance because it usually dictates both the physical and chemical properties of the molecule. The existence of an extremely large number of local minima, the number of which may increase exponentially with the size o...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2005
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.20285