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.
News
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.
Our experimental and computational studies point to ketone groups as an important player for Li intake .
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.
We present a combined experimental and computational study of this graphene nanoribbon precursor.
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.
We present an introduction to the state-of-the-art computational methods applied to carbon nanomaterials.
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.
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