The research activities of Prof. Buongiorno Nardelli and his group are focused on the application of ab initio electronic structure techniques to the theoretical study of important aspects of the physics of material. Current research programs are carried out in a joint collaborative environment both at NCSU and at Oak Ridge National Laboratory. They focus on various aspects in the fields of computational materials and high performance simulations, such as: molecular electronics at the nanoscale and quantum transport in molecules and molecular materials; design of novel electronic devices; physics and chemistry at interfaces and surfaces; theoretical developments of ab initio quantum transport, DFT-based methods and multiscale computational techniques.
Areas of Interest
Relevant and recent publications
L. Huang, D. Rocca, S. Baroni, K. Gubbins, and M. Buongiorno Nardelli,
Molecular design of photoactive acenes for organic photovoltaics,
J. Chem. Phys.,
M. Nunez and M. Buongiorno Nardelli,
Onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films,
Phys. Rev. Lett,
L. Huang, E.E. Santiso, M. Buongiorno Nardelli and K.E. Gubbins,
Catalytic role of carbons in the methane decomposition for CO and CO2-free hydrogen generation,
J. of Chemical Physics,
A. Calzolari, A. Ferretti and M. Buongiorno Nardelli,
Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices,
M.K. Kostov, E.E. Santiso, A.M.George, K.E. Gubbins and M. Buongiorno Nardelli,
Dissociation of water on defective carbon substrates,
Phys. Rev. Lett.
R. McKee, F. Walker, M. Buongiorno Nardelli, W.A. Shelton and G.M. Stocks,
The interface phase and the Shottky barrier for a crystalline dielectric on silicon,
S. Paulson, A. Helser, M. Buongiorno Nardelli, R.M. Taylor II, M. Falvo, R. Superfine, S. Washburn,
Tunable Resistance of a Carbon Nanotube-Graphite Interface,
M. Buongiorno Nardelli,
A general approach to electronic transport in extended systems: application to carbon nanotubes,
Phys. Rev. B,
M. Buongiorno Nardelli, B.I. Yakobson and J. Bernholc,
Brittle and ductile behavior in carbon nanotubes,
Phys. Rev. Lett.
81 , 4656
M. Buongiorno Nardelli, K. Rapcewicz and J. Bernholc,
Polarization field effects on the electron-hole recombination dynamics in In0.2Ga0.8N/In1-xGaxN multiple quantum wells,
Applied Phys. Lett.
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