http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
debis Workshop 1990 Ottobrunn, November 19-20, 1990
1 online resource (VII, 166 pages 88 illustrations)
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.