Marília Junqueira Caldas

Docente do Instituto de Física da USP (IFUSP) desde 1986.
Atualmente Professora Titular (desde 2000).
Docente do IFGW-UNICAMP de 1983 a 1986.
Doutorada pelo IFUSP.
Pós-Doutorado no Solar Energy Research Institute (atualmente National Renewable Energy Lab), Department of Energy, USA de 1983 a 1984. Coordenadora Executiva de Informática da USP (Centro de Computação Eletrônica) de 1994 a 2000.

Membro da Comissão de Semicondutores da International Union for Pure and Applied Physics (IUPAP) desde 1999.
Atualmente membro dos Conselhos da Sociedade Brasileira de Física, e da Sociedade Brasileira de Pesquisa em Materiais.

• Página pessoal no CCE


Publicações

"Competitive Chemisorption of Bifunctional Carboxylic Acids on H:Si(100): A First-Principles Study"
C. S. Cucinotta, A. Ruini, E. Molinari, C. A. Pignedoli, A. Catellani and M. J. Caldas
J. Phys. Chem. C 112, 10167 a 10175 (2008)

"Oxygen-mediated electron transport through hybrid silicon-organic interfaces"
B. Bonferroni, A. Ferretti, A. Calzolari, A. Ruini, M. J. Caldas, and E. Molinari
Nanotechnology, 19, 285201-1 a 285201-5 (2008)

"Calcium deposition on poly(para-phenylene vinylene): Molecular dynamics simulations"
R. Giro, and M. J. Caldas
Phys. Rev. B 76, 161303(R) (2007)

"Trimming Si surfaces for molecular electronics"
M. J. Caldas, A. Calzolari, and C. S. Cucinotta
J. Appl. Phys. 101, 081719 (2007)

"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)

"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)

"Surface nanopatterning through styrene adsorption on Si(100)"
A. Calzolari, A. Ruini, E. Molinari, and M. J. Caldas
Phys. Rev. B 73, 125420 (2006)

"Application of Standard DFT Theory for Non-Bonded Interactions in Soft Matter: Prototype Study of Polyparaphenylene"
M. Alves-Santos, L. Y. A. Dávila, H. M. Petrilli, R. B. Capaz, and M. J. Caldas
J. Comput. Chem. 27, 217 (2006)

"Tailoring the electronic properties of silicon with cysteine: A first-principles study"
C. Cucinotta, A. Ruini, A. Catellani, and M. J. Caldas
Physical Review B 72, 245310 (2005)

"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. B 72, 033109-1 - 033109-4 (2005)

"Band Gap Engineering for Poly(p-phenylene) and Poly(p-phenylene vinylene) Copolymers Using the Tight-Binding Approach"
R. Giro, M. J. Caldas, D. S. Galvão
Int. J. Quantum Chem. 103, 588 - 596 (2005)

"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. Lascowski, and N. E. Christensen
Phys. Stat. Sol. (b) 242, 1754 - 1758 (2005)

"First-Principles Theory of Correlated Transport through Nanojunctions"
A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. J. Caldas, M. Buongiorno Nardelli, and E. Molinari
Phys. Rev. Lett. 94, 116802-1 - 116802-4 (2005)

"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).

"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 transport parameters in polymer crystals"
A. Ferretti, A. Ruini, G. Bussi, E. Molinari and M.J. Caldas
Phys. Rev. B 69, 205205 (2004)

"Ab initio Study of chemisorption Reactions for Carboxylic Acids on Hydrogenated Silicon Surfaces"
C. Cucinotta, A. Ruini, M. J. Caldas, and E. Molinari
J. Phys. Chem. B 108, 17278 - 17280 (2004)

"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, S362-364 (2004)

"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 Metals 139, 755-757 (2003)

"Optics and Transport in Conjugated Polymer Crystals: Interchain Interaction Effects"
G. Bussi, A. Ferretti, A. Ruini, M.J. Caldas and E. Molinari
Adv. in Solid State Phys. 43, 313-326 (2003)

"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. B 67, 205205 (2003)

"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)

"Applicability of MNDO Techniques AM1 and PM3 to Ring-Structured Polymers"
L.Y.A. Dávila and M.J. Caldas
J. Comp. Chem. 23, 1135-1142 (2002)

"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. B 65, 245305 (2002)

"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, 206-403 (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, 4118-4120 (2002)

"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 B 308, 329 (2001)

"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 Metals 119, 257 (2001)

"Tailoring of Light Emission Properties of Functionalised Oligothiophenes"
M.J. Caldas E. Pettenati, G. Goldoni and E. Molinari
Appl. Phys. Letters 79, n. 16, 2505-2507 (2001)

"Theoretical Study of Protonation Effects in Polyaniline Oligomers"
L. Y. A. Davila and M.J. Caldas
Synthetic Metals 119, 241 (2001)

"Mechanism of Dopant Segregation to Si02/Si (001) Interfaces"
J. Dabrowski, R. A. Casali, H. J. Mussig, R. Baierle, M.J. Caldas and V. Zavodinsky
Journal of Vacuum Science&Technology B 18, 2160-2164 (2000)

"Segregation of Phosphorus to SiO2/Si (001) Interfaces"
J. Dabrowski, H. J. Mussig, R. Baierle, M.J. Caldas and V. Zavodinsky
Mat. Sci. Semicond. Proc. 3, 85-89 (2000)

"Si Nanoparticles as a Model for Porous Si"
M.J. Caldas
Phys. Stat. Sol. (b) 217, 641 (2000)

"A Unified Microscopic Mechanism for Donor Deactivation in Si"
M.J. Caldas, R.J. Baierle, J. Dabrowski, H.J. Mussig and V. Zavodinsky
Physica B 273/274, 260 (1999)

"Quantum-Chemistry Study of Semiconductor Systems: the Initial Oxidation of the (111)Si-H Surface"
R.J. Baierle and M.J. Caldas
Int. J. Modern Phys. B 13, 2733 (1999)

"Density-Functional and Plane-Wave Approach to Structural Properties
of Poly (p-phenylene) and Poly (p-phenylene vinylene)"
R.B. Capaz and M.J. Caldas
J. Mol. Struct. (Theochem) 464, 31 (1999)

"Geometric and Spectroscopic Study of some Molecules Related to Eumelanins: 1. Monomers"
L. E. Bolivar-Marinez, D.S. Galvão and M.J. Caldas
J. Phys. Chem. B 103: 2993-3000 (1999)

"Optical emission from small Si particles"
R.J. Baierle, M.J. Caldas, E. Molinari and S. Ossicini
Solid State Commun. 102: 545 (1997)

"Optically-induced defects in Si-H nanoparticles"
M. J. Caldas, R. J. Baierle, E. Molinari and S. Ossicini
Mater. Sci. Forum 258: 11 (1997)

"Optical Absorption of Small Hydrogenated Si Particles"
R.J. Baierle, M.J. Caldas, E. Molinari and S. Ossicini
Braz. J. Phys. 26, 631 (1996)

"Carbon Doping of GaAs - Compensation Effects"
T. M. Schmidt, P.P.M. Venezuela, M.J. Caldas and A. Fazzio
Appl. Phys. Lett. 66: 2715 (1995)

"Trends in the metastability of DX-centers"
T.M. Schmidt , A. Fazzio and M.J. Caldas
Mater. Sci. Forum 196: 273 (1995)

"Electron-phonon coupling at deep-level defects and the metastable transition of EL2"
M.J.Caldas and E. Molinari
Mat. Sci. Forum 143-147: 1069

"Metastable Transition of EL2 in GaAs - The Electron-Phonon Coupling Channel"
M.J. Caldas and E. Molinari
Solid State Commun. 89: 493 (1994)

"Combined Study of Complex Defects in Semiconductors"
M.J. Caldas, C.W. Rodrigues and P.L. Souza
Mat. Sci. Forum 83-87: 1015 (1991)

"Conductivity of Polymer-Chains - A Tunneling Approach"
P. A. Schulz, D.S. Galvão, and M.J. Caldas
Phys. Rev. B 44: 6073 (1991)

"Theoretical Investigation of Model Polymers for Eumelanis .2. Isolated Defects"
D. S. Galvão and M.J. Caldas
J. Chem. Phys. 93: 2848 (1990)

"Theoretical Investigation of Model Polymers for Eumelanins .1. Finite and Infinite Polymers"
D.S. Galvão and M.J. Caldas
J. Chem. Phys. 92: 2630 (1990)

"Role of Disorder in the Conduction Mechanism of Polyanilines - Reply"
D.S. Galvão, D.A. Dos Santos, B. Laks, C.P. Melo and M.J. Caldas
Phys. Rev. Lett. 65: 527 (1990)

"Anion-Antisite-like Defects in III-V Compounds"
M.J. Caldas, J. Dabrowski, A. Fazzio and M. Scheffler
Phys. Rev. Lett. 65: 2046 (1990)

"Anion Antisite Defects in GaAs - As and Sb"
M.J. Caldas, A. Fazzio, J. Dabrowski and M. Scheffler
Int. J. Quantum Chem. 563-567: 24 (1990)

"Impurities in Gallium Arsenide and Phosphide: the 4d and 5d Series"
N. Makiuchi, T.C. Macedo, M.J. Caldas and A. Fazzio
Defect Diff. Forum 62-63, 145 (1989)

"Correlation Effects in Native Defects in GaAs"
M.J. Caldas and A. Fazzio
Mat. Sci. Forum 38-41, 119 (1989)

"Role of Disorder in the Conduction Mechanism of Polyanilines"
D.S. Galvão, D.A. Dos Santos, B. Laks, C.P. Melo and M.J. Caldas
Phys. Rev. Lett. 63: 786 (1989)

"Polymerization of 5,6-Indolequinone - A View into the Band-Structure of Melanins"
D.S. Galvão and M.J. Caldas
J. Chem. Phys. 88: 4088 (1988)

"On the Evidence for the Effect of Local Symmetry on the Photoionization
Spectrum of Fe2+ in InP"
P. Motisuke, F. Iikawa, M.J. Caldas, A. Fazzio and J.R. Pereira Neto
Mat. Sci. Forum 10-12, 687 (1986)

"Theoretical Investigation of the Electrical and Optical-Activity of Vanadium in GaAs"
M.J. Caldas, S.K. Figueiredo and A. Fazzio
Phys. Rev. B 33: 7102 (1986)

"Excitation and Ionization of Mo and W in GaAs"
N. Makiuchi, A. Fazzio and M.J. Caldas
Phys. Rev. B 34: 2690 (1986)

"Chemical Trends and Universalities in the Spectra of Transition Metal Impurities in Semiconductors"
M. J. Caldas, A. Fazzio and A. Zunger
J. Electron. Mat. 14a, 1035 (1985)

"Defect-Molecule Parameters for the Divacancy in Silicon"
V.M.S. Gomes, L.V.C. Assali, J.R. Leite, M.J. Caldas and A. Fazzio
Solid State Commun. 53: 841 (1985)

"Electronic-Structure of Copper, Silver, and Gold Impurities in Silicon"
A. Fazzio, M.J. Caldas and A. Zunger
Phys. Rev. B 32: 934 (1985)

"Many-Electron Multiplet Effects in the Spectra of 3d Impurities in Heteropolar Semiconductors"
A.Fazzio, M.J. Caldas and A. Zunger
Phys. Rev. B 30: 3430 (1984)

"Electronic-Structure Calculation of V2+O2 Complexes in Silicon"
V.M.S. Gomes, L.V.C. Assali, J.R. Leite, M.J. Caldas and A. Fazzio
Solid State Commun. 49: 537 (1984)

"A Universal Trend in the Binding-energies of Deep Impurities in Semiconductors"
M.J. Caldas, A. Fazzio and A. Zunger
Appl. Phys. Lett. 45: 671 (1984)

"Separation of One-Electron and Many-Electron Effects in the Excitation-Spectra
of 3d Impurities in Semiconductors"
A. Fazzio, M.J. Caldas and A. Zunger
Phys Rev. B 29: 5999 (1984)

"Interaction Between Dangling Bonds in Vacancy-Defects in Silicon"
M.J. Caldas and A. Fazzio
Rev. Bras. Fís. 13, 980 (1983)

"Electronic-Structure of Oxygen in Silicon"
M.J. Caldas, J.R. Leite and A. Fazzio
Physica B & C 116: 106 (1983)

"A Molecular Cluster Study of Complex Defects in Si - the Divacancy and the Center"
A. Fazzio, J.R. Leite and M.J. Caldas
Physica B & C 116: 90 (1983)

"Multiple-Scattering X-Alpha Molecular-Cluster Model of Complex Defects in Semiconductors -
Application to Si-P2 and Si-P2+ Systems"
M.J. Caldas, J.R. Leite and A. Fazzio
Phys. Rev. B 25: 2603 (1982)

"Theoretical-Study of the Si-A Center"
M.J. Caldas, J.R. Leite and A. Fazzio
Phys. Status Solidi B 98: K109 (1980)

"Point Defects in Covalent Semiconductors: A Molecular Cluster Model"
A. Fazzio, M.J. Caldas and J.R. Leite
Int. J. Quantum Chem. S13, 349 (1979)

"Electronic-Structure of Oxygen-Doped Gallium-Arsenide"
Fazzio, L.M. Brescansin, M.J. Caldas and J.R. Leite
J. Phys. C. Solid State 12: L831 (1979)