Volume 145, 2010

Spiers Memorial Lecture

Interplay of theory and computation in chemistry—examples from on-water organic catalysis, enzyme catalysis, and single-molecule fluctuations

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.

Article information

Article type
Paper
Submitted
06 Oct 2009
Accepted
07 Oct 2009
First published
23 Dec 2009

Faraday Discuss., 2010,145, 9-14

Spiers Memorial Lecture

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

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