Submitted by 21232f297a57a5a... on Wed, 07/11/2012 - 9:00am
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.
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.
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.
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.