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Submitted by admin on Wed, 07/11/2012 - 09:00.

What Is Molecular Simulation?

Molecular simulation uses powerful computers to simulate the interactions between atoms to understand the properties of materials. Such simulations require methods that range from very detailed quantum mechanical calculations on a hand-full of atoms to coarse-grained classical dynamics of large groups of molecules on a timescale of milliseconds or longer. READ MORE...

News

4th Kananaskis 2013 Symposium on Molecular Simulations

Submitted by joyce on Wed, 02/06/2013 - 15:39.
On January 25 - 27, members of the University of Calgary's molecular simulation research community gathered for three days of  presentations, group discussions, and networking opportunities. Hosted at the Barrier Lake Field Station, the symposium was a collaboration between the Molecular Simulation research group, the Institute for BioComplexity & Informatics, the Institute for Quantum Science & Technology, and the University of Calgary Faculty of Science.

Research Showcase

Improving Accuracies for Calculating Excitation Energies

Submitted by jana on Thu, 03/21/2013 - 23:54.
The current setback of the traditional approach in the field, time-dependent DFT  (TDDFT), is that it does not adequately describe the charge transfer excitations. This failure comes from the approximate form of the existing density functionals. Krykunov is going beyond the linear response paradigm of the TDDFT in the constricted variational DFT to develop a new method that overcomes the problems related to such approximations. 

Adding a New Dimension to MCD Spectroscopy

Submitted by jana on Thu, 03/21/2013 - 23:49.
Magnetic circular dichroism (MCD) is a spectroscopic technique where the difference in absorption intensity between left and right circularly polarized light is measured in the presence of a magnetic field. Although MCD is a commen technique, having been in use for nearly 50 years, the observed spectra are often challenging to interpret. Michael Seth has written a program module that allows MCD spectra to be calculated from first principles, making interpretation easier and adding greater value to the use of MCD.

Developing the next generation of fuel cells

Submitted by jana on Thu, 03/21/2013 - 23:29.
With costs fuel prices on the rise and a greater emphasis being placed on ‘green’ fuel options, there is a growing necessity for a new generation of high-efficiency, low-emission fuel cells. Maxim Shishkin is responding to that need by studying the reactions occurring in solid oxide fuel cell anodes for the purpose of development the cells with high output densities and long operational times.