BARBARA MONTANARI'S PUBLICATIONS

``Influence of the exchange-correlation functional in all electron calculations of the vibrational frequencies of corundum (a-Al₂O₃)",
B. Montanari, B. Civalleri, C. M. Zicovich-Wilson, and R. Dovesi, Int. J. Quantum Chem. (in press).

``Ferromagnetism in defective Rh-C₆₀ and the influence of hydrogen'',
J. A. Chan, B. Montanari, and N. M. Harrison, in "Carbon-based magnetism: an overview of the magnetism of metal-free carbon-based compounds and materials", p. 523-540, ed. T. Makarova and F. Palacio, Elsevier (2006).
``Revisiting the surface structure of TiO₂(110): A quantitative low energy electron diffraction study'',
R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton, and N. M. Harrison, Phys. Rev. Lett. 94, 246102 (2005).

``Vibrational properties of nanometric AB₂ ionic clusters'',
B. Montanari, P. Ballone, T. Mazza, and P. Milani, J. Phys: Cond. Matter 17, 3787 (2005).

``Hybrid density functional study of organic magnetic crystals: bi-metallic Cr^III cyanides and rhombohedral C₆₀'',
J. A. Chan, B. Montanari, W. L. Chan and N. M. Harrison, Mol. Phys. 103, 2573 (2005).

``Magnetic properties of polymerised C₆₀: The influence of defects and hydrogen'' ,

J. A. Chan, B. Montanari, J. D. Gale, S. M. Bennington, J. W.Taylor and N. M. Harrison,

Phys. Rev. B 70, 041403(R) (2004).

``Pressure-induced instabilities in bulk TiO₂ rutile'' ,

B. Montanari and N. M. Harrison, J. Phys.: Cond. Matter 16, 273 (2004).

``Lattice dynamics of TiO₂ rutile: influence of gradient corrections in density functional calculations'' ,

B. Montanari and N. M. Harrison, Chem. Phys. Lett. 364, 528 (2002).

``Path-integral study of a two-dimensional Lennard-Jones glass'' ,

P. Ballone and B. Montanari, Phys. Rev. E 65, 66704 (2002).

``Density functional study of carbonic acid clusters'' ,

P. Ballone, B. Montanari, and R.O. Jones, J. Chem. Phys. 112, 6571 (2000).

``Catalytic reactions of living polymers - density functional study of reactivity of phenol and phenoxides with cyclic tetramer of polycarbonate'',

P. Ballone, B. Montanari, and R.O. Jones, J. Phis. Chem. A 104, 2793 (2000).

``Polycarbonate simulations with a density functional based force field'' ,

P. Ballone, B. Montanari, R.O. Jones, and O. Hahn, J. Phys. Chem. A 103, 5387 (1999).

``Density functional study of polycarbonate. 2. Crystalline analogs, cyclic oligomers, and their fragments'',

B. Montanari, P. Ballone, and R.O. Jones, Macromolecules 32, 3396 (1999).

``Density functional study of crystalline analogs of polycarbonates'',

B. Montanari, P. Ballone, and R.O. Jones, Macromolecules 31, 7784 (1998).

``Density functional study of molecular crystals: polyethylene and a crystalline analog of bisphenol-A polycarbonate'',

B. Montanari, P. Ballone, and R.O. Jones, J. Chem. Phys. 108, 6947 (1998).

``Density functional study of crystalline polyethylene'',

B. Montanari and R.O. Jones, Chem. Phys. Lett. 272, 347 (1997).

``Density functional study of polypropylene and its submolecules'',

A. Borrmann, B. Montanari, and R.O. Jones, J. Chem. Phys. 106, 8545 (1997).

``InAs/GaSb(001) valence-band offset: independence of interface composition and strain'',

B. Montanari, M. Peressi, S. Baroni, and E. Molinari, Appl. Phys. Lett. 69, 3218 (1996).

``Role of interface composition and strain on the band offset at lattice-matched semicondunctor heterojuctions: the case of the InAs/GaSb(001) interface'',

M. Peressi, B. Montanari, S. Baroni, and E. Molinari, Proc. 23rd Internat. Conf. on the Physics of Semiconductors, edited by M. Scheffler and R. Zimmermann (World Scientific, Singapore, 1996) p. 943.