- 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.
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).
Check our book chapter: "Modeling of Quasi-One- Dimensional Carbon Nanostructures with Density Functional Theory" in Handbook of Computational Chemistry, Springer.
Feb., 2012 - Our paper "Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets" Accepted in Journal of Chemical Theory and Computation. Upon increased Li concentration a metallic Li sheet can form on graphene.
Our experimental and computational studies point to ketone groups as an important player for Li intake .
We present a combined experimental and computational study of this graphene nanoribbon precursor.Link
We present an introduction to the state-of-the-art computational methods applied to carbon nanomaterials.Link