Veronica Barone

Assistant Professor
Department of Physics

Research Interests

  • 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.

  • 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).