Optics and transport in conjugated polymer crystals: interchain interaction effects G. Bussi, A. Ferretti, A. Ruini, M. J. Caldas, and E. Molinari Adv. Solid State Phys43, 123 (2003) Fulltext:[link]
Using Artificial Intelligence Methods to Design New Conducting Polymers R. Giro, M. Cyrillo, D. S. Galvão Materials Research6, 523 (2003) Fulltext:[link]
Density functionals not based on the electron gas: Local-density approximation for a Luttinger liquid N. A. Lima, M. F. Silva, L. N. Oliveira and K. Capelle Phys. Rev. Lett.90, 146402 (2003). Fulltext:[link]
Semi-empirical Studies on the Electronic Structure of Polyphenylene Sulfide-Phenyleneamine (PPSA) R. Giro, D. S. Galvão Int. J. Quant. Chem.95, 252 (2003). Fulltext:[link
Charge transport and radiative recombination in polythiophene crystals: a first-principles study A. Ruini, G. Bussi, A. Ferretti, M. J. Caldas, and E. Molinari Synthetic Metals139, 755 (2003) Fulltext:[link]
Ab initio calculations of structural and dynamical properties of poly(p-phenylene) and poly(p-phenylene vinylene) R. B. Capaz and M. J. Caldas Phys. Rev. B67, 205205 (2003) Fulltext:[link]
Electronic properties of polymer crystals: The effect of interchain interactions A. Ferretti, A. Ruini, E. Molinari and M.J. Caldas Phys. Rev. Lett.90, 086401 (2003) Fulltext:[link]
Nitrogen binding to the FeMo-cofactor of nitrogenase J. Schimpl, H.M. Petrilli and P. E. Blöchl J. Am. Chem. Soc.125(51), 15772 (2003) Fulltext:[link]
2002
Applicability of MNDO Techniques AM1 and PM3 to Ring-Structured Polymers L. Y. A. Dávila and M. J. Caldas J. Comp. Chem.23, 1135(2002) Fulltext:[link]
Mechanism of dopant segregation to SiO(2)/Si(001) interfaces M.J. Caldas, J. Dabrowski, H. J. Mussig, V. Zavodinsky and R. J. Baierle Phys. Rev. B65, 245305 (2002) Fulltext:[link]
Solid state effects on exciton states and optical properties of PPV A. Ruini, M. J. Caldas, G. Bussi and E. Molinari Phys. Rev. Lett.88, 206403 (2002) Fulltext:[link]
Ab-initio Calculations of the Formation Energies of BCC-based Superlattices in the Fe-Al System P. G. Gonzales-Ormeño, H. M. Petrilli and C. G. Schön Calphad26(4), 573 (2002) Fulltext:[link]
Hyperfine Fields at Co Clusters in Bulk Ag and Cu by a First-Principles Study: The Role of the Nearest Neighbourhood R. N. Nogueira and H. M. Petrilli J. Phys.: Condens. Matter14, 1067 (2002) Fulltext:[link]
Electric Field Gradients at Ta in Zr and Hf Intermetallic Compounds L. A. Terrazos, H. M. Petrilli, M. Marszalek, H. Saitovitch, P. R. J. Silva, P. Blaha and K. Schwarz Solid State Comm.121, 525 (2002) Fulltext:[link]
Designing Conducting Polymers using Genetic Algorithms R. Giro, M. Cyrillo, and D. S. Galvão Chem. Phys. Lett.,366, 170 (2002). Fulltext:[link]
Designing Conducting Polymers with Genetic Algorithms R. Giro, M. Cyrillo, and D. S. Galvão Material Research Society Symposium Proceedings700, S8.6.1 (2002).
Interchain interaction and Davidov splitting in polythiophene crystals: An ab initio approach G. Bussi, A.. Ruini, E. Molinari, M.J. Caldas, P. Puschning and C. Ambrosch-Draxl Appl. Phys. Lett.80, 4118 (2002) Fulltext:[link]
2001
Ab-Initio study of atomic oxygen adsorption on the Si(111) 7x7 surface M. J. Caldas, R. Baierle, R. B. Capaz, and E. Artacho Physica B308, 329 (2001) Fulltext:[link]
Ab-Initio study of Coulomb-Correlated optical properties in conjugated polymers A. Ruini, F. Rossi, U. Hohenester, E. Molinari, R. B. Capaz, and M. J. Caldas Synthetic Metals119, 257 (2001) Fulltext:[link]
Tailoring of Light Emission Properties of Functionalised Oligothiophenes M. J. Caldas, E. Pettenati, G. Goldoni, and E. Molinari Appl. Phys. Letters79, 2505 (2001) Fulltext:[link]
Theoretical Study of Protonation Effects in Polyaniline Oligomers L. Y. A. Davila and M. J. Caldas Synthetic Metals119, 241 (2001) Fulltext:[link]
Local Magnetic Properties of Co Grains in Bulk Ag and Cu: A First-Principles Study R. N. Nogueira and H. M. Petrilli Phys. Rev. B63, 012405 (2001) Fulltext:[link]
