E-mail: vbarone@rice.edu
Research interests:
Electronic structure calculations based on density functional theory.
Molecular modeling of nanoscale materials for applications in hydrogen storage, molecular magnetism, electronic devices, drug delivery, and characterization methods.
Publications (2004-2006):
V. Barone, O. Hod, and G. E. Scuseria. Electronic Structure and Stability of Semiconducting Graphene Nanoribbons, Nano Lett. 6, 2748 (2006).
V. Barone, A. Koller, and G. E. Scuseria. Theoretical Nitrogen NMR Chemical Shifts in Octahedral Boron Nitride Cages, J. Phys. Chem. A. 110, 10844 (2006).
V. Barone, Juan E. Peralta, J. Uddin, and G. E. Scuseria. Screened exchange hybrid density functional study of the work function of pristine and doped single-walled carbon nanotubes. J. Chem. Phys. 124, 024709 (2006).
J. Uddin, V. Barone, and G. E. Scuseria. Energy storage capacity of polymeric Nitrogen. Mol. Phys. 104, 745 (2006).
S. N. Maximoff, Juan E. Peralta, V. Barone, and G. E. Scuseria. Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants. J. Chem. Theory Comput. 1, 541-545 (2005).
V. Barone, J. E. Peralta, and G. E. Scuseria. Optical transitions in metallic single-walled carbon nanotubes. Nano Lett. 5, 1830 (2005).
V. Barone, J. E. Peralta, M. Wert, J. Heyd, and G. E. Scuseria. Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. Nano Lett. 5, 1621-1624 (2005).
E. Diez, J. Casanueva, J. San Fabian, E. Esteban, M. P. Galache, V. Barone, J. E. Peralta, and R. H. Contreras. Prediction of vicinal proton-proton coupling constants 3JHH from DFT calculations. Mol. Phys. 103, 1307-1326 (2005).
R. H. Contreras, J. E. Peralta, V. Barone, and G. E. Scuseria, Theoretical NMR nJ(13C,13C) scalar couplings as probes to study diamagnetic ring currents in fullerenes. Adv. Quantum Chem. 48, 127 (2005).
V. Barone and G. E. Scuseria. Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation. J. Chem. Phys. 121, 10376-10379 (2004).
G. de Kowalewski, E. Diez, A. L. Esteban, V. Barone, J. E. Peralta, and R. H. Contreras. Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study. Magn. Res. Chem. 42, 938-943 (2004).
J. E. Peralta, V. Barone, G. E. Scuseria, and R. H Contreras. Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C70. J. Am. Chem. Soc. 126, 7428-7429 (2004).
V. Barone, J. Heyd, and G. E. Scuseria. Effect of oxygen chemisorption on the energy gap of chiral single-walled carbon nanotubes. Chem. Phys. Lett. 389, 289-292 (2004).
V. Barone, J. Heyd, and G. E. Scuseria. Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study. J. Chem. Phys. 120, 7169-7173 (2004).
V. Barone, J. E. Peralta, and R. H. Contreras. NMR Scalar Couplings and Molecular Interactions. Encyclopedia of Computational Chemistry. Online