Supercomputer and Chemistry 2
debis Workshop 1990 Ottobrunn, November 19-20, 1990
Herausgegeben: Harms, Uwe
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Supercomputing and networking are of great importance in thefield 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 severalapplication programs, in the long time dynamics of proteinsand for the IGLO method. A general overview of quantum che-mical calculations of small molecules is included. That com-putational methods complement experimental approaches, isdemonstrated with short-lived intermediates (carbocations,alkyl radicals) and the 3-D-structure of saruplase-domains.
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.
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.
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