Sequential quadratic programming method for determining the minimum energy path

A new method, referred to as the sequential quadratic programming method, is presented for determining minimum energy paths. The method is based on minimizing the points representing the path in the subspace perpendicular to the tangent of the path while using a penalty term to prevent kinks from fo...

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Vydané v:	The Journal of chemical physics Ročník 127; číslo 16; s. 164107
Hlavní autori:	Burger, Steven K, Yang, Weitao
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 28.10.2007
Predmet:	Algorithms Caproates - chemistry Computer Simulation Hydrolysis Isomerases - chemistry Models, Chemical Quantum Theory Thermodynamics
ISSN:	0021-9606
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