Wednesday, 6 September 11:00am – 12:00pm

This seminar will be delivered in Chemistry Lecture Theatre 4

Speaker: A/Prof. Bun Chan, Graduate School of Engineering, Nagasaki University, Japan

Host: Prof. Peter Gill

Title: The Unusual Suspect (in DFT Benchmark)

Abstract: Density functional theory (DFT) is popular among computational chemists because of its good accuracy and computational efficiency.  While the efficiency is self-evident for those who have experience in DFT calculations, confidence in accuracy is gained from the many benchmark studies over decades.  In the early days, the focus was often on the thermochemistry of small organic species.  Over the years, as shortcomings of early functionals are discovered, the content of assessments evolves to cover kinetics, non-covalent interactions, transition metals, etc, which has facilitated the development of more robust functionals.  Continual advances in DFT will benefit from the examination of unexplored chemical space.  Herein we present our recent efforts in expanding the scope of DFT assessment beyond the systems found in typical benchmarks.

1. Chan, B.; Gill, P. M. W.; Kimura, M. J. Chem. Theory Comput. 2019, 15, 3610.
2. Chan, B. J. Phys. Chem. A 2019, 123, 5781.
3. Chan, B.; Karton, A.; Raghavachari, K. J. Chem. Theory Comput. 2019, 15, 4478.
4. Chan, B. Int. J. Quantum Chem. 2021, 211, e26453.
5. Chan, B. J. Chem. Theory Comput. 2021, 17, 5704.
6. Chan, B.; Dawson, W.; Nakajima, T. J. Phys. Chem. A 2022, 126, 2397.
7. Chan, B. Mol. Phys. 2023, 121, e2088422.
8. Chan, B. J. Phys. Chem. A 2023, 127, 5652.
9. Chan, B. J. Chem. Theory Comput. 2023, 19, 3958.

Bio: Bun grew up in Hong Kong; he went to New Zealand for his University study and obtained his BSc and PhD from Otago Uni in Dunedin.  He was a physical organic chemist during his time at Otago.  After graduation, he worked in Academia Sinica of Taiwan for a year, before moving to USyd Chemistry and starting his career in a different area that is computational chemistry.  He worked most closely with Leo Radom when at USyd, but also collaborated widely with others at the school.  In the mid-2010s, he took a months-long trip to Kobe, Japan in a collaboration, during which he was attracted to the Japanese culture and life.  He moved to Japan after taking up a position at Nagasaki Uni, where he currently resides.