Interesses Científicos

• Teoria Hartree-Fock

• Teoria do Funcional de Densidade

Publicações mais recentes

• "Electronically Excited Water Clusters and the Adiabatic Band Gap of Liquid Water",
   P. Cabral do Couto, B.J. Costa Cabral,
    Journal of Chemical Physics,
   accepted.

• An all-atom force field for Metallocenes
   J.N. Canongia Lopes, P. Cabral do Couto, M.E. Minas da Piedade,
   Journal of Physical Chemistry A  (In Press)

• Electron Binding Energies of Water Clusters. Implications for the properties of liquid Water
  P. Cabral do Couto, B.J. Costa Cabral, Sylvio Canuto,
  Chemical Physics Letters, 429, 129 (2006).

• S-H bond dissociation enthalpies: The importance of a complete basis set approach
  P. Cabral do Couto, B.J. Costa Cabral, J. A. Martinho Simões,
  Chemical Physics Letters 421, 504 (2006).

• The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach
  P. Cabral do Couto, B.J. Costa Cabral, J. A. Martinho Simões,
  Chemical Physics Letters 419, 486 (2006).

• Photochemistry of AgCl-water clusters: Comparison with Cl^--water clusters
  S.S.M.C. Godinho, P. Cabral do Couto, B.J. Costa Cabral,
  Chemical Physics Letters 419, 340 (2006).

• The Kohn-Sham Density of States and Band Gap of Water: From small clusters to liquid water
  P. Cabral do Couto, S.G. Estácio, B.J. Costa Cabral,
  Journal of Chemical Physics 123, 054510 (2005).

•   Polarization Effects and Charge Separation in AgCl-Water Clusters
  S.S.M.C. Godinho, P. Cabral do Couto, B.J. Costa Cabral,
  Journal of Chemical Physics 122, 044316 (2005).

• Charge Separation and Charge Transfer to Solvent (CTTS) in NaCl-Water Clusters
  S.S.M.C. Godinho, P. Cabral do Couto, B.J. Costa Cabral,
  Chemical Physics Letters 399, 200 (2004).

• The Energetics of the Intramolecular Hydrogen Bonding in di-Substituted Benzene by the ortho-para Method
  S.G. Estácio, P. Cabral do Couto, B.J. Costa Cabral, Manuel E. Minas da Piedade, J. A. Martinho Simões,
  Journal of Physical Chemistry A 108, 10834 (2004).

• Homolytic Dissociation in Hydrogen-Bonding Liquids: Energetics of the Phenol O-H Bond in Methanol and the Water O-H Bond in Water
  S.G. Estácio, P. Cabral do Couto, R.C. Guedes, B.J. Costa Cabral, J.A. Martinho Simões,
  Theoretical Chemistry Accounts 112, 282 (2004).
  

• The Density of States and Band Gap of Liquid Water by sequential Monte Carlo / Quantum Mechanics Simulation
  P. Cabral do Couto, R.C. Guedes, B.J. Costa Cabral,
  Brazilian Journal of Physics , 34, 42 (2004).

• The Hydration of the OH radical: microsolvation modeling and statistical mechanics simulation
   P. Cabral do Couto, R.C. Guedes, B.J. Costa Cabral, J.A. Martinho Simões,
    Journal of Chemical Physics, 119, 7344 (2003).

• Binding energy, Structure, and vibrational Spectra of (HCl)_2-6 and (HF)_2-10 clusters by Density Functional Theory
   R.C. Guedes, P. Cabral do Couto, B.J. Costa Cabral,
   Journal of Chemical Physics 118, 1272 (2003).

• Phenol O-H Bond Dissociation in Water Clusters
  P. Cabral do Couto, R.C. Guedes, B.J. Costa Cabral, J.A. Martinho Simões,
  International Journal of Quantum Chemistry 86, 297 (2002).