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Wednesday, 4 December 2013

Graham Chandler's work in theoretical chemistry has helped thousands of people to do successful molecular calculations.The Honorary Research Fellow in the School of Chemistry and Biochemistry wrote a paper on these calculations more than 30 years ago and, recently, it was chosen as one of the best papers ever published in the Journal of Chemical Physics (JCP) , the leading and most cited journal in its field.

Contracted Gaussian basis sets for molecular calculations is one of 80 papers chosen by the journal to celebrate its 80 th anniversary.

Head of School Winthrop Professor Mark Spackman said it was a most impressive achievement.

"To put this into some perspective, you must bear in mind that 121,582 papers have appeared in JCP over the past 80 years," he said. "This paper of Graham's remains highly relevant today, with annual citation rates actually increasing each year over the past decade.

"It has attracted 4,075 citations to date."

Although Dr Chandler retired from UWA in 2004, after 34 years in Chemistry, he still comes to campus most days and continues his research.

He began his academic life as an organic chemist before moving over to the theoretical side.  When he retired nine years ago he said :"There are more theoretical chemists now at UWA than I've ever worked with in my entire life (there were three) so I'll be hanging around for some time, to take advantage of that."

He explained his outstanding paper: "If you want to describe an atom or a molecule, you have to do it mathematically and solve it with an equation.

"The most appropriate way to do this is to start by guessing a solution with a set of functions.  These Gaussian functions are one of the most appropriate functions with which to build an understanding of a molecule.

"At least, they are the only ones that are easily solvable.  The most appropriate one just leads to an unsolvable equation!"

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