Waterloo chemist Marcel Nooijen joins elite international quantum molecular society

Wednesday, August 10, 2016

Marcel NooijenProfessor Marcel Nooijen was elected last month to the International Academy of Quantum Molecular Sciences (IAQMS) for his work in theoretical chemistry. He is the fourth Canadian to join this prestigious academy, three of whom are affiliated with the University of Waterloo: Professors Josef Paldus, Jiri Cizek and now Nooijen.

Nooijen, a professor in the Department of Chemistry, is known internationally for developing computational methods to calculate the electronic and spectroscopic properties of molecules using quantum statistical mechanics. In 2003, he received the academy’s young scientist medal for his pioneering and important contributions.

Most chemists know Nooijen’s codes through his contributions to ACESII , and lately, ORCA, an electronic structure software package that can predict structure and a large number of spectroscopic properties for nearly any molecule.

Over the past decade he and his group have made significant progress tackling some of quantum chemistry’s hardest calculations, particularly for molecules containing transition metal atoms such as iron, zinc, magnesium, and chromium. He’s also improved the models for predicting the effects of nuclear motion.

Although he characterizes himself as first and foremost a fundamental researcher, he sees how his work has widespread applications.

Virtually every experiment today is backed up by some sort of theoretical calculations,” says Nooijen.

According to Nooijen, calculating properties from first principles and matching them to experimental results tells us what molecules are doing at the atomic level and helps us predict what happens when we modify the system.

But the most important benefit of his theoretical calculations is the insight into how systems work.

“For example, people who want to understand biological systems,” says Nooijen. “It’s very complicated and there’s only so much detail you can measure. Whereas you can do lots of things in a computer program quite conveniently. You can really look at the heart of the system and get all kinds of information that’s not readily accessible experimentally.”

Nooijen’s next major challenge will be to estimate effects of nuclear motion on thermal properties for multiple electronic states, as well as modeling magnetic systems.

Upon reflection of his work, Nooijen offered this advice to young researchers.

“I was very much inspired by older professors who asked well-thought questions, made a point to clarify things or put things into perspective for others,” says Nooijen. “Don’t be a passive observer – be visible, make proposals, share ideas, stick your neck out.”

Established in 1967, the IAQMS comprises an elite membership of only 100 distinguished quantum scientists worldwide under the age of 65. Members are selected based on the value of their scientific work.