Supercomputer and Chemistry 2
Subtitle: debis Workshop 1990 Ottobrunn, November 19-20, 1990
By: edited by Uwe Harms
Publisher: Springer Berlin Heidelberg
Published: 1991
Place of publication: Berlin, Heidelberg
Language: eng
Format: [electronic resource] :
Number of pages: 166
ISBN-13: 9783642501753
Other titles: Ottobrunn, November 19-20, 1990
Description: 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.