Upgrading to chemist v2.0

The way we perceive and approach the world around us has been revolutionised by computers in such a short period of time, reshaping our cognitive processes, and altering our fundamental perspectives. Isn’t it also obvious to assume a huge change in the way we do our very own jobs, as chemists? I am not referring to typical changes such as processing our data quicker or searching the web for research articles in just a minute. Hidden deeper is the integration of computers into chemical science itself. But is this a transformative tsunami that’s going to alter things fundamentally, or merely an exaggerated ripple in a pond?

During the last two decades computational chemistry has transitioned from an elitist activity done by a few, to an important investigative tool – or even a strict requisite for a publication. Be it as a guide for synthesis, or a way to shed light and understand physicochemical data, computers are the main protagonists and not the theory itself; remember that DFT and the other commonly used theories were established many decades ago. Nevertheless, it was not until the advent of unprecedented computational power that a true change of perspective came. The use of different levels of theories (from molecular mechanics to ab initio and DFT) surged in experimental papers and now theory is more than ever a guide for doing experiments. Modern computers have given us the luxury of fast, reliable and sound output data, such that they are already taken for granted (although of course, that assumes the input is equally sound).