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The Role of Quantum Chemical Spectral Simulation in Electron Spectroscopic Studies

Professor Feng Wang

Faculty of Life and Social Sciences, Swinburne University of Technology, Australia

3:30 pm Friday, 11 February 2011, EN101 Lecture Theatre (EN Building), Hawthorn.

Molecular spectroscopy is a discipline which most closely knits experiment and theory together. As the advancement of our instrumental techniques, such as higher resolution detectors and more powerful lasers continues, our knowledge of matter, molecules and their interactions has been constantly improving and sometimes earlier conclusions are even overturned. Molecular spectroscopy is also a discipline in which it is not necessary that theoretical results always need to agree with experiment and molecular modelling has been embedded as an integrated avenue of the discovery process. The need for collaboration between experiment and theory is of paramount importance in molecular spectroscopy.

In this talk, quantum mechanical spectral simulation of electron spectra for biomolecules in close collaboration with world class experimental groups from electron momentum spectroscopy to synchrotron sourced x-ray spectroscopy and most recently to gamma-ray spectroscopy will be discussed. Recent results such as the first world gas phase synchrotron sourced x-ray emission spectra for cyclic dipeptides, bioactive compounds recently isolated from marine bacteria and beta-bactam antibiotics (in collaboration with Elettra Sinchrotrone, Italy) will be highlighted, together with our recent development in gamma ray spectra of positron annihilation in molecules (in
collaboration with Univ. of California, San Diego) and interactive three-dimensional (3D)-PDF technique (in collaboration with ANU).

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