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The Reaction Path in Chemistry: Current Approaches and Perspectives (Hardcover, 1995 ed.): D. Heidrich The Reaction Path in Chemistry: Current Approaches and Perspectives (Hardcover, 1995 ed.)
D. Heidrich
R4,526 Discovery Miles 45 260 Ships in 10 - 15 working days

The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics." It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.

Computing with T.Node Parallel Architecture (Hardcover, 1991 ed.): D. Heidrich, J. C Grossetie Computing with T.Node Parallel Architecture (Hardcover, 1991 ed.)
D. Heidrich, J. C Grossetie
R4,383 Discovery Miles 43 830 Ships in 10 - 15 working days

Parallel processing is seen today as the means to improve the power of computing facilities by breaking the Von Neumann bottleneck of conventional sequential computer architectures. By defining appropriate parallel computation models definite advantages can be obtained. Parallel processing is the center of the research in Europe in the field of Information Processing Systems so the CEC has funded the ESPRIT Supemode project to develop a low cost, high performance, multiprocessor machine. The result of this project is a modular, reconfigurable architecture based on !NMOS transputers: T.Node. This machine can be considered as a research, industrial and commercial success. The CEC has decided to continue to encourage manufacturers as well as research and end-users of transputers by funding other projects in this field. This book presents course papers of the Eurocourse given at the Joint Research Centre in ISPRA (Italy) from the 4th to 8 of November 1991. First we present an overview of various trends in the design of parallel architectures and specially of the T.Node with it's software development environments, new distributed system aspects and also new hardware extensions based on the !NMOS T9000 processor. In a second part, we review some real case applications in the field of image synthesis, image processing, signal processing, terrain modeling, particle physics simulation and also enhanced parallel and distributed numerical methods on T.Node.

Computing with T.Node Parallel Architecture (Paperback, Softcover reprint of the original 1st ed. 1991): D. Heidrich, J. C... Computing with T.Node Parallel Architecture (Paperback, Softcover reprint of the original 1st ed. 1991)
D. Heidrich, J. C Grossetie
R4,343 Discovery Miles 43 430 Ships in 10 - 15 working days

Parallel processing is seen today as the means to improve the power of computing facilities by breaking the Von Neumann bottleneck of conventional sequential computer architectures. By defining appropriate parallel computation models definite advantages can be obtained. Parallel processing is the center of the research in Europe in the field of Information Processing Systems so the CEC has funded the ESPRIT Supemode project to develop a low cost, high performance, multiprocessor machine. The result of this project is a modular, reconfigurable architecture based on !NMOS transputers: T.Node. This machine can be considered as a research, industrial and commercial success. The CEC has decided to continue to encourage manufacturers as well as research and end-users of transputers by funding other projects in this field. This book presents course papers of the Eurocourse given at the Joint Research Centre in ISPRA (Italy) from the 4th to 8 of November 1991. First we present an overview of various trends in the design of parallel architectures and specially of the T.Node with it's software development environments, new distributed system aspects and also new hardware extensions based on the !NMOS T9000 processor. In a second part, we review some real case applications in the field of image synthesis, image processing, signal processing, terrain modeling, particle physics simulation and also enhanced parallel and distributed numerical methods on T.Node.

The Reaction Path in Chemistry: Current Approaches and Perspectives (Paperback, Softcover reprint of hardcover 1st ed. 1995):... The Reaction Path in Chemistry: Current Approaches and Perspectives (Paperback, Softcover reprint of hardcover 1st ed. 1995)
D. Heidrich
R4,353 Discovery Miles 43 530 Ships in 10 - 15 working days

The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics." It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.

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