Testing electronic structure methods for
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Ricard CasadesΓΊs; Miquel Moreno; Γ ngels GonzΓ‘lez-Lafont; JosΓ© M. Lluch; Matthew
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Article
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2003
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John Wiley and Sons
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English
β 128 KB
In this article a wide variety of computational approaches (molecular mechanics force fields, semiempirical formalisms, and hybrid methods, namely ONIOM calculations) have been used to calculate the energy and geometry of the supramolecular system 2-(2'-hydroxyphenyl)-4-methyloxazole (HPMO) encapsul