Computational Chemistry Driven Discoveries in Molecular Spectroscopy

The fourth industrial revolution will be digital technology and computer simulation driven. The process of scientific discoveries in digital age is moving from assisting and analyzing results of experimental measurements to designing, controlling and driving experiments with more rational knowledge. Physical properties of almost all materials should be predictable, in principle, by solving the quantum-mechanical equations governing their constituent electrons. Such calculations require only a small number of chemical elements in appropriate positions through forces. This presentation will cover a broach spectrum of simulation driven discoveries in recent years at Swinburne University through international collaborations. In particular, the narrative of collaboration leading to breakthrough of the structure of organometallic compound ferrocene using IR spectroscopy will be presented. I will also report our recent studies using X-ray photoemission spectroscopy (XPS), nuclear magnetic resonance (NMR) spectroscopy and UV-Vis spectroscopy to study intramolecular hydrogen bonding interactions of biomolecules and drugs.

Bio: Feng Wang is Professor of Chemistry and Deputy Chair of Department of Chemistry and Biotechnology at Swinburne University of Technology. Feng received her PhD degree in theoretical chemistry at the University of Newcastle (NSW, 1994), worked at the University of Waterloo (1994-1996) as an NSERC Canada International Postdoctoral Fellow and Research Fellow at School of Chemistry, The University of Melbourne (1996-2000). After a short period at a supercomputer centre, she joined Swinburne University of Technology in 2003. Feng has led many theoretical/computational chemistry driven discoveries in a broad spectrum of applications in medicinal, biological, solar energy etc in chemistry and physics and has published over 150 peer reviewed journal articles. Feng is Honorary Professor at School of Chemistry, University of Melbourne (2017), Fellow of RACI (2001-) and Fellow of the AIP (2010-). She also serves on national scientific research committees such as the National Computational Merit Allocation Committee (NCMAC, 2018-) etc.