Friday, September 23, 2011

Where is theoretical chemistry going?

There is an Editorial Theoretical Chemistry - Quo Vadis? by Walter Thiel in Angewandte Chemie International Edition.
["Quo Vadis" is latin for "where are you going?"]

It is worth reading. It is particularly good that he offers some concrete precautions for experimentalists running computational codes.
I thought the following characterisation of theoretical chemistry was disappointingly narrow:
Theoreticians are primarily interested in testing the performance and limitations of newly developed computational methods, for example by systematic validation on established benchmarks or through proof-of-principle calculations. 
Overall I prefer the articles I highlighted in 5 papers every computational chemistry student should read, together with Hoffmann's 1974 article on theory in chemistry and Zewail's article on the future of chemical physics.
Those articles place a much greater emphasis on theory providing unifying concepts.

I thank Seth Olsen for bringing the article to my attention.

1 comment:

  1. That is a disappointingly narrow view. Unfortunately, it's how (I believe) most of my chemistry colleagues tend to view theory. For the most part, most chemists look to quantum chemistry or MD sims as a way to verify the result of an experiment, get a structure, reproduce a spectra, etc. And they're happy at that. It's a diametrically different view from how physicists and more physically leaning chemists look towards theory. Chemical physicists want unifying concepts and testable predictions...most chemists are happy to make molecules, draw structures, and represent electrons as arrows or dots.