- 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 .
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
October 2013 - Our recent work "Accurate Surface Chemistry Beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms" with B. Janesko and E. Brothers has been accepted in the Journal of Chemical Theory and Computation. Link
August 2013 - We thank NSF-CBET for their 3-year support of our project "SusChEM: Collaborative Research: Holey Reduced-Graphene-Oxide Film for Na-Ion Battery Anode"
May 2013 - Congrats Chananate! Our paper "On the Chemical Nature of Thermally Reduced Graphene Oxide and its Electrochemical Li intake capacity" Accepted in CARBON.
Our experimental and computational studies point to ketone groups as an important player for Li intake .Link