DSC_1973-7.png

Geraldo Magela e Silva

PhD (Universidade de Tóquio, Japão, 1992); pós-doutorado (Universidade de Toho, Japão, 1997-1998). Professor Titular. Núcleo de Física Atômica, Molecular e Fluidos. Áreas de atuação: Física Atômica e Molecular, em polímeros condutores, sólitons, pólarons, dinâmica molecular e computação quântica.

♦ sala: ICC - BT 317 - Conjunto 2

♦ telefone: (61) 3107-7715

♦ e-mail:
veja o currículo lattes

Últimos trabalhos

G. M. Silva, L. A. C. Malbouisson, A. N. Brito, J. D. M. Vianna, "Function analysis and Hartree-Fock instability conditions", Journal of Mathematical Chemistry 13, (1993)

G. M. Silva, A. Terai, "Dynamics of solitons in polyacetylene with interhain coupling", Physical Review B 47, (1993)

G. M. Silva, Y. Wade, A. Terai, "Structure of the moving soliton in the TLM model", Journal of the Physical Society of Japan 62 (1993)

J. D. M. Vianna, L. A. C. Malbouisson, G. M. Silva, A. Naves de Brito, "Functional analysis concepts and Hartree-Fock instability conditions", Journal of Mathematical Chemistry 13, 317 (1993)

G. M.Silva, L. A. C. Malbouisson, J. D. M. Vianna, "Functional analysis concepts and Hartree-Fock instability conditions II: analysis of the eight classes of solutions", Journal of Mathematical Chemistry 17, 347 (1995)

G. M. e Silva, A. N. de Brito, N. Correia, "Dynamics of conformational defects in poly(3-hexyl) thiophene", Physical Review B 53, 7222 (1996)

C. da S. Pinheiro, G. M. e Silva, "Collisions of solitons in polyacetilene", Journal of Molecular Structure (Teochem) 394, 161 (1997)

G. M. e Silva, P. H. Acioli, "Dynamics of charge transfer in molecular switches", Synthetic Metals 87, 249 (1997)

G. M. e Silva, P. H. Acioli, A. C. Pedroza, "Estimating correlation energy of diatomic molecules and atoms with neural networks", Journal of Computational Chemistry 18, 1407 (1997)

G. M. Silva, "Nonlinear excitations dynamics in molecular switches", Synthetic Metals 86, 2245 (1997)

G. M. Silva, P. H. Acioli, Y. Ono, "Charge propagation on branching off conjugated polymers", Journal of the Physical Society of Japan 67, 3881 (1998)

G. M. Silva, Y. Ono, "Dynamics of charge transfer in molecular switches II. Effective potentials and Coulomb interaction", Synthetic Metals 97, 195 (1998)

P. H. Acioli, G. Magela e Silva, "Investigating charge transport in molecular switches with neural networks", Journal of Computational Chemistry 20, 1060 (1999)

G. M. e Silva, P. H. Acioli, "Dynamics of charge propagation in molecular circuits", Journal of Molecular Structure (Theochem) 464, 67 (1999)

G. Magela e Silva, "Electric-field effects on the competition between polarons and bipolarons in conjugated polymers", Physical Review B 61, 1077 (2000)

C. da S. Pinheiro, P. H. Acioli, G. M. e Silva, "Logical switching with the use of bipolarons in conjugated polymers", Journal of Molecular Structure (Theochem) 539, 55 (2001)

G. M. e Silva, P. H. Acioli, "Dynamical effects on the competition between polarons and bipolarons in conjugated polymers", Journal of Molecular Structure (Theochem) 539, 45 (2001)

C. S. Pinheiro, G. M. e Silva, "Use of polarons and bipolarons in logical switches based on conjugated polymers", Physical Review B 65, 094304 (2002)

A. E. P. da Silva, G. M. e Silva, "Quantum bits with polyacetilene", Journal of Computational Chemistry 23, 870 (2002)

G. M. e Silva, A. E. P. Silva, "Polyacetylene as a qubit system", International Journal of Quantum Chemistry 95, 224 (2003)

G. M. e Silva, C. D. Pinheiro, "Dynamics of polarons and bipolarons with interchain coupling in conjugated polymers", International Journal of Quantum Chemistry 95, 153 (2003)

A. N. de Brito, G. M. e Silva, "Interaction of torsional oscillations with polarons and bipolarons in conjugated polymer ", Synthetic Metals 153, 493 (2005)

A. N. de Brito, G. M. e Silva, "Dynamic interaction between polarons and torsional vibrations in conjugated polymers", International Journal of Quantum Chemistry 103, 604 (2005)

M. P. Lima, G. M. e Silva, "Polaron dynamics with impurities in conjugated polymers", Brazilian Journal of Physics 35, 961 (2005)

P. H. A. Guimarães, G. M. e Silva, "Quantum-controlled NOT gate made of coupled polyacetylene chains", International Journal of Quantum Chemistry 103, 543 (2005)

P. H. A. Guimarães, G. M. e Silva, "Structural phases of coupled polyacetylene chains with impurities", International Journal of Quantum Chemistry 103, 597 (2005)

A. F. A. Vilela, R. Gargano, G. M. e Silva, "Linking model hamiltonians to ab initio and semiempirical methods in descriptions of impurities in conjugated polymers", International Journal of Quantum Chemistry 103, 537 (2005)

M. P. Lima, G. M. e Silva, "Effects of impurities on polaron dynamics in conjugated polymers: effective potentials", International Journal of Quantum Chemistry 106, 2597 (2006)

M. P. Lima, G. M. e Silva, "Polaron stability under collision with different defects in conjugated polymers ", International Journal of Quantum Chemistry 106, 2603 (2006)

W. F. da Cunha, L. F. Roncaratti, R. Gargano, G. M. e Silva, "Fitting potential energy surface of reactive systems via genetic algorithm", International Journal of Quantum Chemistry 106, 2650 (2006)

A. F. A. Vilela, R. Gargano, G. M. e Silva, "Impurity effects on solitons in conjugated polymer linking model hamiltonians and ab initio method descriptions", Journal of Molecular Structure-Theochem 769, 33 (2006)

L. F. Roncaratti, R. Gargano, G. M. e Silva, "A genetic algorithm to build diatomic potentials", Journal of Molecular Structure-Theochem 769, 47 (2006)

M. P. Lima, G. M. e Silva, "Dynamical evolution of polaron to bipolaron in conjugated polymers", Physical Review B 74, 224304 (2006)

P. H. de Oliveira Neto, G. M. e Silva, "Photo-generation of polaron pairs in coupled chains of polyacetylene", Journal of Molecular Structure-Theochem 852, 11 (2008)

A. S. Kiametis, F. M. Vieira, A. L. A. Fonseca, G. M. e Silva, R. Gargano, "Rovibrational energies and spectroscopic constants of the H2+ system in the electronic states 1s sigma, 7i sigma, 5f pi, 5g pi, 6i pi, and 6i phi", International Journal of Quantum Chemistry 108, 2398 (2008)

P. H. de Oliveira Neto, W. F. da Cunha, R. Gargano, G. M. e Silva, "Dynamics of photoexcitations with interchain coupling in conjugated polymers", International Journal of Quantum Chemistry 108, 2442 (2008)

W. F. da Cunha, P. H. de Oliveira Neto, R. Gargano, G. M. e Silva, "Temperature effects on polaron stability in polyacetylene", International Journal of Quantum Chemistry 108, 2448 (2008)

P. H. de Oliveira Neto, W. F. da Cunha, R. Gargano, G. M. e Silva, "Chain length effects on nonlinear excitation transitions in trans-polyacetylene", International Journal of Quantum Chemistry 108, 2507 (2008)

L. R. Salviano, G. M. e Silva, J. B. L. Martins, R. Gargano, "Quantum reactive study of a potential energy surface obtained via genetic algorithm", International Journal of Quantum Chemistry 108, 2306 (2008)

G. M. e Silva, R. Gargano, W. B. da Silva, L. F. Roncaratti, P. H. Acioli, "Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H5+ molecule", International Journal of Quantum Chemistry 108, 2318 (2008)

J. B. L. Martins, J. A. Duraes, M. J. A. Sales, A. F. A. Vilela, G. M. e Silva, R. Gargano, "Theoretical investigation of carotenoid ultraviolet spectra", International Journal of Quantum Chemistry 109, 739 (2008)

S. S. Ramalho, P. R. P. Barreto, J. B. L. Martins, G. M. e Silva, R. Gargano, "A computational investigation of the multiple channels of the NF2 + F reaction", Journal of Physical Chemistry A 113, 14336 (2009)

L. F. Roncaratti, R. Gargano, G. M. e Silva, "Theoretical temperature dependence of the charge-carrier mobility in semiconducting polymers", Journal of Physical Chemistry A 113, 14591 (2009)

P. H. D. Neto, W. F. da Cunha, R. Gargano, G. M. e Silva, "Molecular dynamics investigation of charge carrier density influence over mobility in conjugated polymers", Journal of Physical Chemistry A 113, 14975 (2009)

J. B. L. Martins, J. A. Duraes, M. J. A. Sales, A. F. A. Vilela, G. M. e Silva, R. Gargano, "Theoretical investigation of carotenoid ultraviolet spectra", Journal of Physical Chemistry A 109, 729 (2009)

A. M. Maniero, P. H. Acioli, G. M. e Silva, R. Gargano, "Theoretical calculations of a new potential energy surface for the H + Li-2 reaction", Chemical Physics Letters 490, 123 (2010)

A. W. S. Antunes, W. F. da Cunha, G. M. e Silva, J. B. L. Martins, R. Gargano, "Dynamical properties and thermal rate coefficients for the Na plus HF reaction using genetic algorithm", International Journal of Quantum Chemistry 110, 1070 (2010)

P. H. Oliveira Neto, W. F. da Cunha, L. F. Roncaratti, R. Gargano, G. M. e Silva, "Thermal effects on photogeneration of free carriers in organic conductors", Chemical Physics Letters 493, 283 (2010)

W. F. da Cunha, P. R. P. Barreto, G. M. e Silva, J. B. L. Martins, R. Gargano, "Thermal rate coefficients calculation for the H+ + LiH reaction", International Journal of Quantum Chemistry 110, 2024 (2010)

A. S. Kiametis, T. A. M. Matheus, A. L. A. Fonseca, G. M. e Silva, R. Gargano, "H2(+) dynamical properties in the electronic states 7j sigma, 8j sigma, 8k sigma, 7i pi, and 8jp" International Journal of Quantum Chemistry 111, 1316 (2011)

S. S. Ramalho, W. F. da Cunha, P. R. P. Barreto, P. H. Oliveira Neto, L. F. Roncaratti, G. M. e Silva, R. Gargano, "Thermal rate constant calculation of the NF plus F reactive system multiple arrangements", Journal of Physical Chemistry A 115, 8248 (2011)

L. A. Ribeiro, P. H. Oliveira Neto, W. F. da Cunha, L. F. Roncaratti, R. Gargano, D. A. da Silva Filho, G. M. e Silva, "Exciton dissociation and charge carrier recombination processes in organic semiconductors", Journal of Chemical Physics 135, 8248 (2011)

H. V. R. Vila, L. A. Leal, L. A. Ribeiro, J. B. L. Martins, G. M e Silva, R. Gargano, "Spectroscopic properties of the H2+ molecular ion in the 8k pi, 9k sigma, 9l pi, 9l sigma and 10o sigma electronic states", Journal of Molecular Spectroscopy 273, 26 (2012)

H. V. R. Vila, L. A. Leal, J. B. L. Martins, D. Skouteris, G. M. e Silva, R. Gargano, "The H + Li2 bimolecular exchange reaction: dynamical and kinetical properties at J=0", Journal of Chemical Physics 136, 134319 (2012)

L. F. Roncaratti, R. Gargano, P. H. de Oliveira Neto, W. F. da Cunha, D. A. da Silva Filho, G. M. e Silva, "Temperature-induced oscillating electric dipole in conjugated systems", Chemical Physics Letters 539, 214 (2012)

M. V. A. Alves da Silva, P. H. de Oliveira Neto, W. F. da Cunha, R. Gargano, G. M e Silva, "Supersonic quasi-particles dynamics in organic semiconductors", Chemical Physics Letters 550, 146 (2012)

P. H. de Oliveira Neto, J. F. Teixeira, W. F. da Cunha, R. Gargano, G. M e Silva, "Electron-lattice coupling in armchair graphene nanoribbons", Journal of Chemical Physics Letters 3, 3039 (2012)

M. V. A da Silva, P. H. de Oliveira Neto, W. F. da Cunha, R. Gargano, G. M. e Silva, "Supersonic quasi-particles dynamics in organic semiconductors", Chemical Physics Letters 550, 146 (2012)

L. A. Ribeiro Jr., P. H. de Oliveira Neto, W. F. da Cunha, R. Gargano, G. M. e Silva, "Predicting the equilibrium structure of organic semiconductors with genetic algorithms", Chemical Physics Letters 555, 168 (2013)

E. N. C. Paura, W. F. da Cunha, P. H. de Oliveira Neto, G. M. e Silva, J. B. L. Martins, R. Gargano, "Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes", Journal of Physical Chemistry 117, 2854 (2013)

G. M. de Carvalho, W. F. da Cunha, P. H. de Oliveira Neto, G. M. e Silva, "Influence of the photoexcitation process on the dynamics of triplet excitons in organic polymers", Computational and Theoretical Chemistry 1018, 91 (2013)

L. A. Ribeiro, W. F. da Cunha, P. H. Oliveira Neto, R. Gargano, G. M. e Silva, "Impurity effects and temperature influence on the exciton dissociation dynamics in conjugated polymers", Chemical Physics Letters 580, 108 (2013)

M. A. P. dos Santos, W. F. da Cunha, P. H. de Oliveira Neto, G. M. e Silva, "Influence of bipolaron density on the transport properties of thermalized organic conductors", International Journal of Quantum Chemistry 113, 2540 (2013)

L. A. Ribeiro Jr., W. F. da Cunha, P. H. de Oliveira Neto, R. Gargano, G. M. e Silva, "Impurity effects on polaron-exciton formation in conjugated polymers", Journal of Chemical Physics 139, 174903 (2013)

L. A. Ribeiro Jr., W. F. da Cunha, P. H. de Oliveira Neto, R. Gargano, G. M. e Silva, "Dynamical study of impurity effects on bipolaron-bipolaron and bipolaron-polaron scattering in conjugated polymers", Journal of Physical Chemistry B 117, 11801 (2013)

L. A. Ribeiro Junior, W. F. da Cunha, G. M. e Silva, "Singlet-singlet exciton recombination: theoretical insight into the influence of high density regime of excitons in conjugated polymers", Journal of Physical Chemistry B 118, 5250 (2014)

W. F. da Cunha, L. A. Ribeiro Jr, A. L. A. Fonseca, R. Gargano, G. M. e Silva, "Reactive scattering between excitons and charge carriers in conjugated polymers", Journal of Physical Chemistry 118, 23451 (2014)

W. F. da Cunha, L. A. Ribeiro Jr, R. Gargano, G. M. e Silva, "Critical temperature and products of intrachain polaron recombination in conjugated polymers", Physical Chemistry Chemical Physics 16, 17072 (2014)

L. A. Ribeiro Jr, W. F. da Cunha, G. M. e Silva, "Temperature effects on the scattering of polarons and bipolarons in organic conductors", Journal of Physical Chemistry A 118, 6272 (2014)

W. F. da Cunha, L. A. Leal, T. F. da Cunha, G. M. e Silva, J. B. L. Martins, R. Gargano, "A detailed reactive cross section study of X + Li-2 -> Li plus LiX, with X = H, D, T, and Mu", Journal of Molecular Modeling 20, 2315 (2014)

E. N. C. Paura, W. F. da Cunha, J. B. L. Martins, G. M. e Silva, L. F. Roncaratti, R. Gargano, "Carbon dioxide adsorption on doped boron nitride nanotubes", RSC Advances 4, 28249 (2014)

L. F. Roncaratti, L. A. Leal, F. Pirani, V. Aquilanti, G. M. e Silva, R. Gargano, "Chirality of weakly bound complexes: the potential energy surfaces for the hydrogen-peroxide-noble-gas interactions", Journal of Chemical Physics 141, 9021 (2014)

W. F. da Cunha, R. M. de Oliveira, L. F. Roncaratti, J. B. L. Martins, G. M. e Silva, R. Gargano, "Rovibrational energies and spectroscopic constants for H2O-Ng complexes", Journal of Molecular Modeling 20, 2498 (2014)

L. A. Ribeiro Jr., W. F. da Cunha, A. L. A. Fonseca, R. Gargano, G. M. e Silva, "Temperature effects on intrachain recombination of bipolarons in conjugated polymers", Chemical Physics Letters 614, 151 (2014)

L. A. Ribeiro Junior, W. F. da Cunha, A. L. A. Fonseca, R. Gargano, G. M. e Silva, "Concentration effects on intrachain polaron recombination in conjugated polymers", Physical Chemistry Chemical Physics 17, 1299 (2015)

L. A. Ribeiro Jr., W. F. da Cunha, A. L. A. Fonseca, G. M. e Silva, S. Stafstrom, "Transport of polarons in graphene nanoribbons", Journal of Physical Chemistry Letters 6, 510 (2015)

E. N. C. Paura, W. F. da Cunha, L. F. Roncaratti, J. B. L. Martins, G. M. e Silva, R. Gargano, "CO2 adsorption on single-walled boron nitride nanotubes containing vacancy defects", RSC Advances 5, 27412 (2015)

W. F. da Cunha, L. A. Ribeiro Jr., A. L. A. Fonseca, R. Gargano, G. M. e Silva, "Impurity effects on polaron dynamics in graphene nanoribbons", Carbon 91, 171 (2015)

P. H. de Oliveira Neto, D. A. da Silva, W. F. da Cunha, P. H. Acioli, G. Magela e Silva, "Limit of exciton diffusion in highly ordered pi-conjugated systems", Journal of Physical Chemistry C 119, 19654 (2015)

L. A. Leal, W. F. da Cunha, L. F. Roncaratti, G. M. e Silva, R. Gargano, "H2O2-Ng dynamics predictions using an accurate potential energy surface", Molecular Physics 114, 440 (2016)

P. H. de Oliveira Neto, D. A. da Silva, L. F. Roncaratti, P. H. Acioli, G. M. e Silva, "Low-temperature Seebeck coefficients for polaron-driven thermoelectric effect in organic polymers", Journal of Physical Chemistry A 120, 4923 (2016)

D. Claudino, R. Gargano, V. H. Carvalho-Silva, G. M. e Silva, W. F. da Cunha, "Investigation of the abstraction and dissociation mechanism in the nitrogen trifluoride channels: combined post-Hartree-Fock and transition state theory approaches", Journal of Physical Chemistry A 120, 5464 (2016)

W. F. da Cunha, P. H. Acioli, P. H. de Oliveira Neto, R. Gargano, G. M. e Silva, "Polaron properties in armchair graphene nanoribbons", Journal of Physical Chemistry A 120, 4893 (2016)

A. V. Passos Abreu, J. F. Teixeira, A. L. A. Fonseca, R. Gargano, G. M. e Silva, L. A. Ribeiro, "Impact of the electron-phonon interactions on the polaron dynamics in graphene nanoribbons", Journal of Physical Chemistry A 120, 4091 (2016)

W. F. da Cunha, P. H. de Oliveira Neto, A. Terai, G. M. e Silva, "Dynamics of charge carriers on hexagonal nanoribbons with vacancy defects", Physical Review B 94 014301 (2016)

F. F. Monteiro, L. A. Ribeiro, A. L. A. Fonseca, G. M. e Silva, W. F. da Cunha, "Electron-phonon coupling effects on intrachain polaron recombination in conjugated polymers", Journal of Molecular Modeling 23, 42 (2017)

M. B. Falleiros, G. M. e Silva, "Polaron and bipolaron stability on parapheny lene polymers", Journal of Molecular Modeling 23, 59 (2017)

L. A. Ribeiro Jr., W. F. da Cunha, A. L. A. Fonseca, G. M. e Silva, "Bloch oscillations in organic and inorganic polymers", Journal of Chemical Physics 146, 144903 (2017)

L. A. Ribeiro, W. F. da Cunha, G. M. e Silva, "Bipolaron assisted Bloch-like oscillations in organic lattices", Physics Letters A 381, 1915 (2017)