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Read e-book online An analytic counterexample to the KAM theorem PDF

By Bessi U.

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Thus, the identification of low-energy conformations is an important part of understanding the relationship between the structure and the biological activity of a molecule. Experimental techniques such as NMR only provide information on one or a few conformations of a molecule. A complete and exclusive overview of the conformational potential of molecules can be gained by theoretical techniques. Correspondingly a variety of theoretical methods for conformational analysis has been developed. Many applications are reported in the literature [5-121.

V. , and Pople, J. A. A b Initio Molecular Orbital Theory. WileyInterscience: New York 1986. (211 Szabo, A,, and Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. McGraw-Hill: New York 1985. (221 Clark, T. A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations. Wiley-Interscience: New York 1985. [23] De Frees, D. , Levi, B. , Pollack, S. , Hehre, W. , Binkley, S. J. Am. Chem. Soc. 101,4085-4089 (1979). [24] Davidson, E.

27] Leach, R. A. A Survey of Methods for Searching the Conformational Space of Small and MediumSized Molecules. In: Reviews in Computational Chemistry, Vol. 2. Lipkowitz, K. , and Boyd, D. B. VCH: New York; 1 4 7 (1991). , Schmid, H. , and FaiBt, W. Org. Magn. Reson. 1,147-162 (1969). , and Itai, A. Chem. Pharm. Bull. 42,1315-1321 (1994). [30] Christensen, S. , and Schaumburg, K. J. Org. Chem. 48,396-399 (1983). J. Comput. Chem. 11,19-31 (1990). , Gelatt, C. ,Vecchi, M. P. Science 220,671480 (1983).

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