Recent Advances in eChemistry Research Laboratory at Swinburne University, Australia
17 Dec 2013 - 17 Dec 2013

Date: 17 December 2013, Tuesday
Time: 11AM - 1PM
Venue: Level 17, Charles Babbage Room, 1 Fusionopolis Way,Connexis South, Singapore 138632

Speaker: Professor Feng Wang, Swinburne University of Technology, Australia


Supercomputers are capable of performing 10^16 floating-point operations per second (34 PFlops). The greatest challenges facing computer and computational scientists are to further increase the computer speeds and, more challengingly, to develop programming models to enable realization of the potentials of such massive systems.

We will discuss three related topics. First, we review the latest innovations in interconnection networks and processor technologies for achieving ever increasing raw computing speeds. Second, we analyse a parallel computing algorithm, task mapping, for helping minimize and balance data movement over a complex network of processors. Third, we discuss several computational science projects including study of the mechanisms of human blood platelet activations, causing heart attacks and strokes, by multi-scale discrete particle dynamics and molecular dynamics.

Molecular spectroscopy is the physical description of chemical systems. As the advancement of our instrumental techniques, such as synchrotron sourced spectroscopy with better detectors and more powerful lasers, our knowledge of matter, molecules and their interactions has been constantly improving and sometimes earlier conclusions can be even overturned. The role of theory is not only interpretation of experimental results, but also the power of predictions. Computational spectroscopy powered by supercomputers has been integrated into the discovery process. 


In this presentation, computational chemistry methods, which are applied to study the electronic structures of molecules in close collaboration with world class experimental groups including IR/Raman spectroscopy, electron momentum spectroscopy, synchrotron sourced x-ray spectroscopy and most recently to gamma-ray spectroscopy, will be discussed. Ionization spectra of biomolecules including amino acids, DNA bases, cyclic dipeptides and other bioactive compounds will be highlighted, together with recent TD- DFT studies of organic dye sensitizer solar cells (DSCs), IR spectral studies of ferrocene in gas phase and solvents, micro-hydration of phenylalanine using CPMD simulations, and recently development in gamma ray spectra of positron annihilation in molecules will be also presented.


Feng Wang obtained her PhD degree in 1994 in theoretical chemistry from the University of Newcastle (Australia), and followed this with the prestigious NSERC Canada International Postdoctoral Fellowship (1994-1996) at University of Waterloo. In 1996, she joined School of Chemistry, The University of Melbourne as a Research Fellow. Feng took up the Senior Lectureship in Computational Science at Swinburne University of Technology in 2003. She was promoted to Associate Professor in 2005 and to Professor in 2009. Since 2011, Feng is Professor of Chemistry in the Faculty of Life and Social Sciences, which will form Faculty of Science, Engineering and Technology from 2014. 

Feng is an elected Fellow of The Royal Australian Chemical Institute (FRACI, C Chem) since 2001 and Fellow of Australian Institute of Physics (FAIP) since 2010. She has held visiting professor appointments at Sichuan Univ. (China) since 2001 and Xihua Univ (China) since 2011. Prof Wang's research interest lies in (bio)molecular materials modelling, computational spectroscopy, and atomic and molecular physics.

No of Participants: 10