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Volume 145, 2010
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Spiers Memorial Lecture
Interplay of theory and computation in chemistry—examples from on-water organic catalysis, enzyme catalysis, and single-molecule fluctuations

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Abstract

In this lecture, several examples are considered that illustrate the interplay of experiment, theory, and computations. The examples include on-water catalysis of organic reactions, enzymatic catalysis, single molecule fluctuations, and some much earlier work on electron transfer and atom or group transfer reactions. Computations have made a major impact on our understanding and in the comparisons with experiments. There are also major advantages of analytical theories that may capture in a single equation an entire field and relate experiments of one type to those of another. Such a theory has a generic quality. These topics are explored in the present lecture.

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Publication details

The article was received on 06 Oct 2009, accepted on 07 Oct 2009 and first published on 23 Dec 2009


Article type: Paper
DOI: 10.1039/B920917B
Citation: Faraday Discuss., 2010,145, 9-14
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    Spiers Memorial Lecture

    R. A. Marcus, Faraday Discuss., 2010, 145, 9
    DOI: 10.1039/B920917B

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