Asta Research Group
Computational Materials Science


Our research involves the use of state-of-the-art computational tools in the modeling and design of complex materials systems for structural and energy related applications. In this context, first-principles-based atomic-scale modeling and simulation methods are applied in studies of the structural, thermodynamic and dynamic properties of bulk phases, surfaces and interfaces.

Alloy Design

Interfacial Phenomena

Materials for Energy Applications

Group News

June 2, 2014:
Dr. Keith Ray and Dr. David Olmsted publish a paper of membrane selectivity for CO2/CH4 separations in ZIFs in Chemistry of Materials.

May 8, 2014:
Congratulations to Jonathan Solomon for passing his PhD qualifying exam.

May 2, 2014:
Dr. Frolov publishes a manuscript on wetting instabilities in nanowire geometries in Nano Letters.

For more news go to our group activities page.