- Why CMU?
- CMU Admissions
- Academic Programs
- CMU Research
- Electronic structure calculations based on density functional theory.
- Molecular modeling of nanoscale materials for applications in energy storage, molecular magnetism, electronic devices, drug delivery, and characterization methods.
Graduate student positions:PhD and MS positions are available in our group to work on computational materials research related to metal-ion batteries. For more information on how to apply, follow this link .
March 2015 - Are you attending the ACS National meeting in Denver? Do not miss our ENFL symposium: Two-Dimensional Materials for Energy & Fuel. Link
September 2014 - Check out our paper "Gradient Copolymers of Thiophene and Pyrrole for Photovoltaic" in Computational Materials Science. This work is part of Mr. Ben Williams MS thesis. Link
August 2014 - Check out our paper "Scalable Holey Graphene Synthesis and Dense Electrode Fabrication toward High-Performance Ultracapacitors" in ACS Nano. Link
June 2014 - Thanks to the American Physical Society and the Committee on the Status of Women in Physics for their Woman of the Month award ! Link
May 2014 - Our recent work "Site-specific Polarizabilities from Analytic Linear-response" with Peralta and Jackson has been accepted in Chemical Physics Letters.
May 2014 - We welcome Mr. Burak Ozdemir. He will be working with us towards his Ph.D. degree.
April 2014 - Congratulations to Mr. David Hicks! David was awarded the 2014 Provost Award for undergraduate research. In the Fall, David will be joining a Ph.D. program at Duke.
January 2014 - Congratulations to Dr. Uthaisar! Chananate got her Ph.D. degree together with the 2013 CMU outstanding thesis award.
January 2014 - Congratulations to Chananate and David! Our recent work "Li adsorption on edge-oxidized graphene nanoribbons predicted by DFT calculations" has been accepted for publication in Surface Science. This is David's first publication! Link