Paulo Cabral do Couto
Scientific interests
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Hydrogen Bonding
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Hartree-Fock Theory
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Density Functional Theory
Some publications
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Electronically Excited Water Clusters and the Adiabatic Band Gap of Liquid Water
P. Cabral do Couto, B.J. Costa Cabral,
Journal of Chemical Physics 126, 014509 (2007). -
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 110, 13850 (2006).
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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).
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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).
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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).
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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).
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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)
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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).
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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).
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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).