K. N.
Houk
Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095-1569, USA
Fast forward to today's world, where computers are at least 10 million times faster than in the 1970s, and several orders of magnitude more plentiful, as well. An abundance of wonderful computer programs and modern graphics are available, and all of these things have elevated applied computational chemistry to a status as one of the major fields of chemistry in the 21st century, a worthy subject of this themed issue.
The forté of applied computational chemistry is to understand chemistry and to predict promising directions that experimentalists can follow to make new discoveries. The impacts of computations on the understanding of mechanisms and selectivities, especially in the organometallic, biosynthetic, and materials fields, are well represented in this themed issue. Experimentalists often turn to computational chemists for help with understanding how their chemistry works or to predict how to overcome problems encountered experimentally. Computational chemists also undertake the development of conceptual models to understand factors controlling reactivity (e.g., the Activation Strain or Distortion/Interaction Model), the nature of transition states (e.g., aromaticity), or the general relationship of electron densities to reactivity, as in Conceptual Density Functional Theory. These, and the power of high accuracy calculations, are also demonstrated in this issue.
This themed issue represents the power of applied computational chemistry as a guide to understanding and a driver of new chemistry.
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