- 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.
Jan-Feb 2014 - 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 .
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 - Welcome David, Amber, and Andrew, the three PHY undergraduates that will be working with us during the summer!
May 2013 - Congrats Chananate! Our paper "On the Chemical Nature of Thermally Reduced Graphene Oxide and its Electrochemical Li intake capacity" Accepted in CARBON.
January 2013 - Our paper "Synthesis, Characterization and DFT Study of polycyclic aromatic hydrocarbon precursors, 1,4-diiodo-2,3,5,6-tetraarylbenzene and 1,4-bis(4-bromophenyl)-2,3,5,6-tetraarylbenzene " Accepted in Journal of Molecular Structure.
June 2012 - Thanks to Research Corporation for their support of our project: "Chemical unzipping of doped multi-walled carbon nanotubes for energy storage applications" (V. Barone and B. D. Fahlman).
Our experimental and computational studies point to ketone groups as an important player for Li intake .Link
We present a combined experimental and computational study of this graphene nanoribbon precursor.Link