How To Make Your Computational Paper Interesting and Have It Published

Abstract

In 1987, the late German chemist Peter Hofmann of the University of Heidelberg wrote: “We still have a long way to go until a computation will be able to compete with or to substitute a lab experiment... one could then conclude that theoretical work in this field—not being quantitatively reliable anyhow—is rather useless, except for the purpose of keeping theorists busy.” However, Hofmann continued: “If applied properly and with their limitations in mind, methods of various levels of sophistication can all contribute their part to a basic understanding of organometallic systems.”<p>

<p>Without doubt, the past 30 years have shown the usefulness of computational methods to provide information about the properties of molecules, including the activities and selectivities of organometallic systems. Since the late 1990s, the preferred method of computational chemists has been density functional theory (DFT). A search of papers containing DFT in <i>Organometallics</i> shows an increase from 113 papers in 2000 to 379 in 2012.