Supercomputer and Chemistry 2 1991: Debis Workshop 1990 Ottobrunn, November 19-20, 1990 (Paperback)Uwe Harms
Paperback Published: 25/09/1991
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Supercomputing and networking are of great importance in the field of computer chemistry. In this volume some fundamen- tals are discussed; new results are presented in the paral- lelization of a direct SCF on workstations and of several application programs, in the long time dynamics of proteins and for the IGLO method. A general overview of quantum che- mical calculations of small molecules is included. That com- putational methods complement experimental approaches, is demonstrated with short-lived intermediates (carbocations, alkyl radicals) and the 3-D-structure of saruplase-domains.
Publisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG