Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

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The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resource...