PUBLICAÇÕES

Note on the Free Energy of Transfer of Fullerene C60 Simulated by Using Classical
Potentials,
C. Maciel, E. E. Fileti, e R. Rivelino, J. Phys. Chem. B, 113, 7045, 2009 pdf

The 13C NMR properties of low hydroxylated fullerenes with density functional theory,
E. E. Fileti, R. Rivelino, Chem. Phys. Lett., 467, 339, 2009 pdf

Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations,
R. Rivelino, T. Malaspina, E. E. Fileti, Physical Review. A, 79, 013201, 2009 pdf

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols,
E. E. Fileti, R. Rivelino, F. Brito Mota, T. Malaspina, Nanotechnology, 19, 365703, 2008 pdf

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability,
Thaciana Malaspina, Luciano Tavares e E. E. Fileti, Int. J. Quantum. Chem., 109, 250, 2009 pdf

Calculations of vibrational frequencies, Raman activities and degrees of depolarization for complexes involving water, methanol and ethanol,
E. E. Fileti, M. A. Castro e S. Canuto, Chem. Phys. Lett., 452, 54, 2008 pdf

Gas-phase methylene addition on aromatic systems promoted by CH3S=CH2+ ions,
E. E. Fileti, P. R. P. Moraes, L. Rodrigues e J. M. Riveros, J. Mass. Spect., 42, 1310, 2007 pdf

Structure and UV-Vis spectrum of C60 fullerene in ethanol: A sequential molecular dynamics/quantum mechanics study,
T. Malaspina, E. E. Fileti, R. Rivelino, J. Phys. Chem. B, 111, 11935, 2007 pdf

Isotropic and anisotropic chemical shifts in liquid water. A sequential QM/MM,
E. E. Fileti, H. C. Georg, K. Coutinho e S. Canuto, J. Braz. Chem. Soc., 18, 74, 2007 pdf

Ab initio study of the isomeric equilibrium of the HCN...H2O and H2O...HCN hydrogen-bonded clusters,
T. Malaspina, E. E. Fileti, J. M. Riveros e S. Canuto, J. Phys. Chem. A, 110, 10303, 2006 pdf

Calculated Infrared Spectra of Hydrogen-Bonded Methanol-Water, Water-Methanol, and Methanol-Methanol Complexes,
E. E. Fileti e S. Canuto, Int. J. Quantum Chem, 104, 808, 2005 pdf

A sequential Monte Carlo-Quantum Mechanics Study of the Dipole Polarizability of Liquid Benzene,
E. E. Fileti e S. Canuto, J. Comput. Meth. Science Eng., 4, 559, 2004 pdf

Is there a favorite isomer for hydrogen-bonded methanol in water?,
E. E. Fileti, K. Coutinho e S. Canuto, Adv. Quantum Chem., 47, 51, 2004 pdf

Relative Strength of Hydrogen Bond Interaction in Alcohol-Water Heterodimer Complexes,
E. E. Fileti, P. Chaudhuri, e S. Canuto, Chem. Phys. Lett., 400, 494, 2004 pdf

Rayleigh Light Scattering of Hydrogen Bonded Clusters,
E. E. Fileti, R. Rivelino e S. Canuto, J. Phys. B, 36, 399, 2003 pdf

Electronic Changes due to Thermal Disorder of Hydrogen Bonds in Liquids: Pyridine in an aqueous environment,
E. E. Fileti, K. Coutinho, T. Malaspina e S. Canuto, Phys. Rev. E, 67, 61504, 2003 pdf

Rayleigh and Raman Light Scattering in Hydrogen Bonded Acetonitrile Water,
E. Rissi, E. E. Fileti e S. Canuto, Theor. Chem. Acc., 110, 360, 2003 pdf

An ab initio NMR study of the hydrogen bond properties in methanol-water complexes,
E. E. Fileti e S. Canuto, Int. J. Quantum. Chem., 102, 554, 2004 pdf

Moléculas em aglomerados e em meio líquido,
E. E. Fileti, orientação: Sylvio Canuto, Dez/2004 pdf

Implementação e aplicações do método Monte Carlo Reverso para líquidos homogêneos,
E. E. Fileti, orientação: Kaline Coutinho, Dez/2000 pdf