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Aplicações
A mecânica quântica pode ser aplicada a vários campos do conhecimento, tais como: fármacos, cerâmicas, polímeros, etc.
Publicações Relevantes
F. R. SENSATO, O. TREU FILHO, E. LONGO, J. R. SAMBRANO, J. ANDRÉS "Theoretical analysis of the energy level induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models" Journal of Molecular Structure (Theochem) 541, 69-79 (2001).
L. D. Felix, C. A. F. Oliveira, R. K. Cross, C. Peppe, M. A. Brown, D. G. Tuck, M. Z. Hernandes, E. Longo e F. R. Sensato, Preparation, crystal structure determination and properties of adducts of indium methylene compounds with group 15 donors, J. Organomatallic Chem. 603 203-207 (2000).
A. P. BECHEPECHE, O. TREU JR. , E. LONGO, C. O PAIVA-SANTOS, J. A. VARELA "Experimental and theoretical aspects of the stabilization of zirconia" Journal of Materials Science 34 2751-2756(1999).
R. S. NASAR, M. CERQUEIRA, E. LONGO, E. R. LEITE, J. A. VARELA, A. BELTRAN, J. ANDRÉS "Experimental and theoretical study on the piezoelectric behavior of barium doped PZT" J. Mat. Sci. 34, 3659-3667(1999).
J. R. SAMBRANO, A. R. DE SOUZA, J. J. QUERALT "Ab-initio study of alpha-alanine in aqueous medium. Quim. Nova 22: 4 (1999) 501-505.
J. D. SANTOS, E. LONGO, E. R. LEITE and J. A. VARELA "Model for zinc oxide varistor", J. Mat. Research, 13 [5] (1998).
A. L. ALMEIDA, J. B. L. MARTINS, C. A. TAFT, E. LONGO, J. ANDRES and S. K. LIE "A PM3 theoretical study of the adsorption and dissociation of water on MgO surfaces", J. Mol. Struct. (Theochem) 426, 199-205 (1998).
J. R. SAMBRANO, J. ANDRÉS, A. BELTRÁN, F. R. SENSATO and E. LONGO "Theoretical study of the structure and stability of NbxOy and NbxOy+ (x = 1-3; y = 2-5, 7, 8) clusters", Chem. Phys. Letters, 287, 620-626 (1998).
A. L. ALMEIDA, J. B. L. MARTINS, C. A. TAFT, E. LONGO and W. A. LESIER JR. "Ab initio and semiempirical studies of the adsorption and dissociation of water on pure, defective, and doped MgO (001) surfaces" J. Chem. Phys. , 109, 9 (1998).
J. B. L. MARTINS, C. A. TAFT, M. A. PEREZ, F. M. L. G. STAMATO AND E. LONGO "Theoretical study of metiamide, and histamine H2-antragonist" J. Quant. Chem. , 69, 117-128 (1998).
J. R. SAMBRANO, A. R. DE SOUSA, J. J. QUERALT, E. LONGO "A theoretical analysis on the intramolecular proton transfer of a -alanine in an aqueous medium", Chem. Phys. Letters 294, 1-8 (1998).
J. B. L. MARTINS, E. LONGO, C. A. TAFT "CO2 and NH3 interaction with ZnO surface: An AM1 study", Int. J. Quantum Chem. 70 (2) 367-374 (1998).
A. L. ALMEIDA, J. B. L. MARTINS, C. A. TAFT, E. LONGO AND W. A. LESTER JR. , "Theoretical study of water coverage on MgO surfaces", Int. J. Quantum Chem. 71 : (2) 153 (1998).
J. B. L. MARTINS, E. LONGO, C. A. TAFT AND J. ANDRES "Ab initio semiempirical MO studies using large cluster models of CO and H2 adsorption and dissociation on ZnO surfaces with the formation of ZnH and OH species" J. Mol. Struct. (Theochem) 397, 147-157 (1997).
J. B. L. MARTINS, C. A. TAFT, E. LONGO AND J. ANDRES "Ab initio study of CO and H2 interaction on ZnO surfaces using a small cluster model 1" J. Mol. Struct. (Theochem) 398-399, 457-466(1997).
F. R. SENSATO, E. LONGO, L. O. S. BULHÕES, J. D. SANTOS AND J. B. L. MARTINS "A theoretical study of lithium ion interaction with tin oxide" J. Mol. Struct. (Theochem) 394, 259-265 (1997).
M. CERQUEIRA, R. S. NASAR. , E. LONGO, J. A. VARELA, A. BELTRAN, R. LLUSAR AND J. ANDRÉS "On Piezoelectric behaviour of PZT doped with calcium. A combined experimental and theoretical study" J. Mater. Sci. 32 2381-86 (1997).
J. R. SAMBRANO, J. ANDRÉS, A. BELTRÀN, F. R. SENSATO, E. R. LEITE, F. M. L. G, STAMATO AND E. LONGO "An ab initio study of oxygen vacancy and doping process of Nb abd Cr atoms on TiO2 surfaces", Int. J. Quantum Chem. , V. 65, n. 5 625-631 (1997).
J. B. L. MARTINS, J. ANDRES, E. LONGO, C. A. TAFT "H2O and H2 interaction with ZnO surfaces: A MNDO, AM1 and PM3 theoretical study with large cluster models" Int. J. Quant. Chem. , vol 57 861-870 (1996).
A. C. CAMARGO, J. A. IGUALADA, A. BELTRÁN, R. LLUSAR, E. LONGO, J. ANDRÉS, "An ab initio perturbed ion study of structural properties of TiO2, SnO2 and GeO2 rutile lattices" Chem. Phys. 2541 (1996).
S. R. M. ANTUNES, J. D. SANTOS, A. C. ANTUNES, J. A. VARELA AND E. LONGO "MNDO theoretical study of ethanol decomposition kinetics on the SnO2 surface," J. Mol. Struct. (Theochem), 357, 153-159 (1995).
J. ANDRES, A BELTRAN, V. MOLINER, E. LONGO "Simulation of ionic crystals: calculation of Madelung potentials for stabilized zirconia", J. Mat. Science, 30, 4852-4856 (1995).
J. B. L. MARTINS, V. MOLINER, J. ANDRES, E. LONGO, C. A. TAFT "A theoretical study of water adsorption on (1010) and (0001) ZnO Surfaces: Molecular Cluster, Basics Set Effective Core Dependence", J. Mol. Struct. (Theochem), 330, 301-306 (1995).
F. VILA, O. N VENTURA, J. A. VARELA and E. LONGO, "An AM1 semiempirical study of the mechanism os sintering for ZnO in the presence of water and carbon dioxide" J. Mol. Struct. (Theochem), 305, 175-184 (1995).
J. B. L. MARTINS, E. LONGO, J. ANDRES, C. A. TAFT "Theoretical study of cluster models and molecular hydrogen interaction with SnO2 [110] surface", J. Mol. Struct. (Theochem), 335, 167-174 (1995).
E. C. PEREIRA, E. LONGO AND L. O. S. BULHÕES "A model for electron transfer in aniline oligomers, J. Mol. Struct. (Theochem), 335, 141-147 (1995).
 
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