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Alessandra Ferreira Albernaz

Doutora (Universidade de Brasília, Brasília, 2005). Professor Adjunto. Núcleo de Física Atômica, Molecular e Fluidos. Áreas de atuação: estrutura eletrônica de átomos e moléculas; superficies de energia potencial, cinética e dinâmica de reações, polímeros condutores, cálculos de estruturas de transição e interações de van Der Waals.

♦ sala: BT 317 - Conjunto 2

♦ telefone: (61) 3107-7717

♦ e-mail:
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Últimos trabalhos

A. F. Albernaz, J. J. Soares Neto, K. C. Mundim, M. S. P. Mundim, R. Gargano, "Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing", Chemical Physics Letters 359, 420 (2002)

P. R. P. Barreto, A. F. Albernaz, R. Gargano, "A simple program to determine the reaction rate and thermodynamic properties of reacting system", Journal of Molecular Structure (Theochem) 639, 167 (2003)

A. F. Albernaz, R. Gargano, K. C. Mundim, J. J. Soares Neto, "Quasiclassical trajectory calculations of isotopic reactions Na + XF --> NaF + X (X = D, T and M) on two different potential energy surfaces", International Journal of Quantum Chemistry 95, 159 (2003)

S. Ramalho, A. F. Albernaz, P. Barreto, R. Gargano, "Theoretical rate constants for the reaction BF2+NF=BF3+N of importance in boron nitride chemistry", Chemical Physics Letters 413, 151 (2005)

P. R. P. Barreto, A. F. Albernaz, R. Gargano, "Thermochemistry of molecule in the B/F/H/N system", International Journal of Quantum Chemistry 103, 659 (2005)

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

P. R. P. Barreto, A. F. Albernaz, R. Gargano, "Theoretical study of the reactions BF3 + BX, where X = H or N", International Journal of Quantum Chemistry 103, 685 (2005)

A. F. Albernaz, R. Gargano, P. R. P. Barreto, "Quasi-classical dynamical properties and reaction rate of the Na + HF system on two different potential energy surfaces", International Journal of Quantum Chemistry 103, 695 (2005)

A. F. Albernaz, P. Barreto, R. Gargano, C. Cunha, "Ab initio studies of hydrogen-bonded complexes: the H2O dimer, trimer and H2OCO", Chemical Physics Letters 427, 29 (2006)

D. Cappelletti, A. F. Albernaz, P. R. P. Barreto, R. Gargano, F. Pirani, V. Aquilanti, "Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations", Journal of Chemical Physics 125, 133111 (2006)

P. R. P. Barreto, A. F. Albernaz, R. Gargano, S. Ramalho, L. R. Salviano, "NF3+N=NF2+NF rate constant calculated using TST with simple tunneling", Journal of Molecular Structure (Theochem) 769, 201 (2006)

A. F. Albernaz, 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)

P. R. P. Barreto, A. F. Albernaz, A. Lombardi, G. S. Maciel, F. Palazzetti, V. Aquilanti, "The hydrogen peroxide-rare gas systems: quantum chemical calculations and hyperspherical harmonic representation of the potential energy surface for stom-floppy molecule interactions", Journal of Physical Chemistry A 111, 12754 (2007)

P. R. P. Barreto, A. F. Albernaz, G. S. Maciel, F. Palazzetti, G. Gaia, A. Lombardi, "Desenvolvimento de superfícies de energia potencial para sistemas de cinco corpos com caráter quiral", Revista Processos Químicos 2, 37 (2008)

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

P. R. P. Barreto, A. F. Albernaz, F. Palazzetti, A. Lombardi, G. Grossi, V. Aquilanti, "Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems", Physica Scripta 84, 028111 (2011)

P. R. P. Barreto, A. F. Albernaz, F. Palazzetti, R. Gargano, "Potential energy surfaces for Van der Waals complexes of rare gases with H2S and H2S2: extension to xenon interactions and hyperspherical harmonics representation", International Journal of Quantum Chemistry 112, 834 (2012)

P. R. B. Barreto, A. F. Albernaz, A. Capobianco, F. Palazzetti, A. Lombardi, G. Grossi, V. Aquilanti, "Potential energy surfaces for interactions of H2O with H-2, N-2 and O-2: a hyperspherical harmonics representation, and a minimal model for the H2O-rare-gas-atom systems", Computational and Theoretical Chemistry 990, 53 (2012)

W. F. Cunha, R. Gargano, E. Garcia, J. R. S. Politi, A. F. Albernaz, J. B. L. Martins, "Rovibrational energy and spectroscopic constant calculations of CH4 center dot center dot center dot CH4, CH4 center dot center dot center dot H2O, CH4 center dot center dot center dot CHF3, and H2O center dot center dot center dot CHF3 dimers", Journal of Molecular Modeling 20, 2298 (2014)

N. Balucani, F. Leonori, R. Petrucci, X. A. Wang, P. Casavecchia, D. Skouteris, A. F. Albernaz, R. Gargano, "A combined crossed molecular beams and theoretical study of the reaction CN + C2H4", Chemical Physics 449, 34 (2015)

A. F. Albernaz, V. Aquilanti, P. R. P. Barreto, C. Caglioti, A. C. P. S. Cruz, G. Grossi, A. Lombardi, F. Palazzetti, "Interactions of hydrogen molecules with halogen-containing diatomics from ab initio calculations: spherical-harmonics representation and characterization of the intermolecular potentials", Journal of Physical Chemistry A 120, 5315 (2016)

W. B. da Silva, A. F. Albernaz, P. R. P. Barreto, E. Correa, "Rate constant calculations of the C-2 + HCN -> CCCN plus H addition via the master equation", Journal of Molecular Modeling 23, 143 (2017)

E. Correa, W. B. da Silva, P. R. P. Barreto, A. F. Albernaz, "Theoretical study of the H plus HCN -> H plus HCN process", Journal of Molecular Modeling 23, 169 (2017)

P. R. P. Barreto, A. C. P. S. Cruz, R. L. P. Barreto, F. Palazzetti, A. F. Albernaz, A. Lombardi, G. S. Maciel, V. Aquilanti, "The spherical-harmonics representation for the interaction between diatomic molecules: the general case and applications to CO-CO and CO-HF", Journal of Molecular Spectroscopy 337, 163 (2017)