Photoluminescence Studies of Phenanthrene-Azomethyne Conjugated-Nonconjugated Multiblock Copolymer A. M. Machado, M. Munaro, T. D. Martins, L. Y. A. Dávila, R. Giro, M. J. Caldas, T. D. Z Atvars, and L. C. Akcelrud Macromol.39, 3398 (2006) Fulltext:[link]
Surface nanopatterning through styrene adsorpton on Si(100) A. Calzolari, A. Ruini, E. Molinari, M. J. Caldas Phys. Rev. B73, 125420 (2006) Fulltext:[link]
First-principles investigation of functionalization-defects on silicon surfaces C. S. Cucinotta, B. Bonferroni, A. Ferretti, A. Ruini, M. J. Caldas, and E. Molinari Surf. Sci.600, 3892 (2006) Fulltext:[link]
Ab initio calculation of the bcc Fe-Al phase diagram including magnetic interactions P. G. Gonzales-Ormeño, H. M. Petrilli, and C. G. Schön Scripta Mater.54, 1271 (2006) Fulltext:[link]
Application of Standard DFT Theory for Nonbonded Interactions in Soft Matter: Prototype Study of Poly-para-phenylene M. A. Santos, L. Y. A. Dávila, H. M. Petrilli, R. B. Capaz, and M. J. Caldas J. Comput. Chem.27, 217 (2006) Fulltext:[link]
2005
Effects of nanoscale spatial inhomogeneity in strongly correlated systems M. F. Silva, N. A. Lima, A. L. Malvezzi and K. Capelle Phys. Rev. B71, 125130 (2005) Fulltext:[link]
Tailoring the electronic properties of silicon with cysteine: A first-principles study C. Cucinotta, A. Ruini, A. Catellani, and M. J. Caldas Phys. Rev. B72, 245310 (2005) Fulltext:[link]
Long range van der Waals density functional: Dimers involving alkali-metal, alkaline-earth-metal, and noble-gas atoms N. A. Lima and M. J. Caldas Phys. Rev. B72, 033109 (2005) Fulltext:[link]
Band Gap Engineering for Poly(p-phenylene) and Poly(p-phenylene vinylene) copolymers using the tight-binding approach R. Giro, M. J. Caldas, and D. S. Galvão Int. J. Quant. Chem.103, 588 (2005) Fulltext:[link]
Ab initio study of excitonic effects in conventional and organic semiconductors K. Hummer, C. Ambrosch-Draxl, G. Bussi, A. Ruini, M. J. Caldas, E. Molinari, R. Laslowsk, and N. E. Christensen Phys. Status Solidi B242, 1754 (2005) Fulltext:[link]
First-Principles Theory of Correlated Transport through Nanojunctions A. Ferreti, A. Calzolari, R. Di Felice, F. Manghi, M.J. Caldas, M. Buongiorno Nardelli, and E. Molinari Phys. Rev. Lett.94, 116802 (2005) Fulltext:[link]
Ab initio calculation of the BCC Mo-Al (Molybdenum-Aluminium) phase diagram: implications for the nature of Zeta2-MoAl phase P. G. Gonzales-Ormeño, H. M. Petrilli, and C. G. Schön Scripta Mater.53, 751 (2005) Fulltext:[link]
Magnetic behaviour of iron sites in Fe-Mol-Al alloys: the role of the first neighborhood P. G. Gonzales-Ormeño, R. N. Nogueira, C. G. Schön, and H. M. Petrilli Calphad29, 222 (2005) Fulltext:[link]
7Li NMR Diffusion Coefficient Measurements on the Li+-doped ABA triblock copolymer poly(ethylene glycol) distearate M. Alves-Santos, E. R. deAzevedo, E. L. G. Vidoto, G. L. Mantovani, S. R. Rabbani, T. J. Bonagamba Solid State Ionics176(11-12), 1123 (2005) Fulltext:[link]
2004
Ligh-emitting polymers: ab initio analysis of singlet-exciton harvesting in PPV G. Bussi, A. Ruini, E. Molinari, and M. J. Caldas Proceedings of ICPS-27, AIP publ. 772, 1085 (2004)
Ab initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces C.S. Cucinotta, A. Ruini, M.J. Caldas, and E. Molinari J. Phys. Chem. B108, 17278 (2004) Fulltext:[link]
Saturated carboxylic acids on silicon: a first-principles study C. Cucinotta, A. Ruini, E. Molinari, and M. J. Caldas Proceedings of ICPS, AIP publ. 772, 1067 (2004).
Effects of chlorine gas exposure on the optical properties of rhodium phtalocyanines films L.Gaffo, O. D. D. Couto Jr, R. Giro, M. J. S. P. Brasil, D. S. Galvão, F. Cerdeira, O. N. de Oliveira Jr and K. Wohnrath Solid State Comm.131, 53 (2004). Fulltext:[link]
Structure and dynamics of carbon nanoscrolls S. F. Braga, V. R. Coluci, S. B. Legoas, R. Giro, D. S. Galvão, and R. H. Baughman, Nano Letters4, 881 (2004). Fulltext:[link
Ab initio study of transport parameters in polymer crystals A. Ferretti, G. Bussi, A. Ruini, E. Molinari, and M.J. Caldas Phys. Rev. B69, 205205 (2004) Fulltext:[link]
Molecular dynamics simulations of C60 nanobearings S. B. Legoas, R. Giro, and D. S. Galvão Chem. Phys Lett.386, 425 (2004). Fulltext:[link]
Relationship between structural and optoelectronic properties in semiconducting polymers A. Ruini, A. Ferretti, G. Bussi, E. Molinari, and M.J. Caldas Semicond. Sci. Technol.19, S362 (2004) Fulltext:[link]
