Simulation Driven Discoveries in Molecular Science


Simulation Driven Discoveries in Molecular Science

Laby Theatre
Physics South Building


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T: 83447670

A significant number of scientific discoveries in the past was driven by experiment with several exceptions. The coming fourth industrial revolution will be digital and computer simulation driven. 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. In this presentation, simulation driven discoveries in recent years at Swinburne University through international collaborations will be discussed. In particular, the narrative of years collaboration with Univ. Melbourne (physics and chemistry) leading to the breakthrough of the structure of a catalysis ferrocene using IR spectroscopy will be presented. The study of chirality and NMR spectrum of the red wine molecule, resveratrol will be discussed. Finally recent breakthrough in calculating the Doppler shift of gamma-ray of alkanes will be presented.


  • Professor Feng Wang
    Professor Feng Wang, Swinburne University