David Clary talks molecular quantum dynamics with Hilary Crichton

David Clary

David Clary is professor of chemistry at the University of Oxford, UK, and president of Magdalen College, Oxford.  He is also president of the Faraday Division of the Royal Society of Chemistry. His research on molecular quantum dynamics finds applications ranging from astrophysics to biochemistry.

Who inspired you to become a scientist?
I was lucky to have very good chemistry and mathematics teachers at school.

What attracted you to physical chemistry and theoretical reaction dynamics in particular?
I came into the field in the 1970s when it was just becoming possible to do useful calculations on molecules.  Many theoretical chemists work on electronic structure but as a postdoc I started to work in the new field of molecular quantum dynamics - calculating rates of chemical reactions using quantum mechanics.  This has proved a very fruitful field of research and is very much a frontier area of chemistry in the 21st century. 

What are you working on at the moment?

Recently my research group has made progress in linking quantum chemistry and quantum dynamics methods together. This has enabled us to develop a general method for predicting reaction rates of polyatomic molecules from first principles.  Our method allows for the accurate treatment of quantum tunnelling in chemical reactions in the gas phase and on solid surfaces. We have also been inventing novel ways of predicting the conformations of biomolecules by coupling their torsional modes together.

How does your work link to other areas of chemistry?
Molecular quantum dynamics impacts almost any scientific area that requires data on reaction rates including atmospheric chemistry, astrophysics, combustion and catalysis. It also provides the theory needed to explain the results of detailed reaction dynamics experiments that use lasers or molecular beams.

What is the secret to being a successful scientist?
Finding fundamental problems to work on that have wide applications. In theoretical chemistry the challenge is to develop new theories that can be implemented generally in computational algorithms.

What scientific finding would you like to have been responsible for and why?
The Schrödinger equation. Molecular Orbitals, bonds, structures, spectra and reaction rates all come from solutions to this equation. You cannot understand chemistry without it.

Which scientist do you most admire and why?
Erwin Schrödinger. As I said, he invented one of the key equations of molecular science. I am now president of Magdalen College, Oxford, and he was a Fellow in my college from 1933 to 1936. On 9th November 1933, he was in the office where I now work and he had a telephone call from Sweden to tell him he had been awarded the Nobel Prize! 

You have recently become the president of the Faraday Division of the RSC.  Could you tell us more about the Faraday Division?

The Faraday Division is the part of the Royal Society of Chemistry that is concerned with physical chemistry. This includes molecular and chemical physics, biophysical and theoretical chemistry. The Division organises many meetings including the world famous Faraday Discussions.  It is also concerned with promoting physical chemistry in the UK and forming links with societies in the UK and other countries with similar interests. The journal Physical Chemistry Chemical Physics developed out of Faraday Society journals and has brought many European physical chemistry owner societies together in an internationally regarded journal. 

This year sees the 100th anniversary of the first Faraday Discussion.  How have they evolved and why are they still important today?
These unique scientific meetings emphasise open discussion on the fundamentals and physical applications of the chemical sciences. The format of preprinted papers followed by critical discussion has defined the subject of physical chemistry in the last century. The meetings have the special feature that anyone can stand up and make a contribution that is published.  The first Faraday Discussion was held almost exactly 100 years ago on 29th January 1907. We now hold three Discussions a year and they are thriving. 

What advice would you give to a young researcher?
Find a field where there are many new developments still to be made and work on fundamental problems.

And finally, if you weren't a scientist, what would you be?
A footballer - but only in my dreams!