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Benedito José Costa Cabral
Formerly at GFM as:
· Member
Degree: Agregação
Complexo Interdisciplinar
Faculdade de Ciências da Universidade de Lisboa
Campo Grande
1749-016 Lisboa
Room: B1-10
Phone: +351 217904728
(internal: 34128)
Fax: +351 217954288
External home page:
http://www.ciencias.ulisboa ...
 
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POCTI/QUI/43315/2001 - Publicações

2003

P. Cabral do Couto, R. C. Guedes, B. J. Costa Cabral,
"The hydration of the OH radical: microsolvation modeling and statistical mechanics simulation", Journal of Chemical Physics 119, 7344-7355 (2003).

R. C. Guedes, K. Coutinho, B. J. Costa Cabral, S. Canuto, C. F. Correia, R. M. Borges dos Santos, J. A. Martinho Simões,
"Solvent effects on the energetics of the phenol O-H bond: differential solvation of phenol and phenoxy radical in benzene and acetonitrile", Journal of Physical Chemistry A 107, 9197-9207 (2003).

R. C. Guedes, K. Coutinho, B. J. Costa Cabral, S. Canuto,
"Differential hydration of phenol and phenoxy radical and the energetics of the phenol O-H bond in solution", Journal of Physical Chemistry B 107, 4304-4310 (2003).

K. Coutinho, R. C. Guedes, B. J. Costa Cabral, S. Canuto,
"Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments", Chemical Physics Letters 369, 345-353 (2003).

R. C. Guedes, P. C. do Couto, B. J. Costa Cabral,
"Binding energy, structure, and vibrational spectra of (HCl)2-6 and (HF)2-10 clusters by density functional theory", Journal of Chemical Physics 118, 1272-1281 (2003).

2004

S. G. Estácio, P. Cabral do Couto, R. C. Guedes, B. J. Costa Cabral, J. A. Martinho Simões,
"Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O-H bond in methanol and the water O-H bond in water", Theoretical Chemistry Accounts 112, 282-289 (2004).

R. A. Mata, B. J. Costa Cabral,
"Structural, energetic, and electronic properties of (CH3CN)2-8 clusters by density functional theory", Journal of Molecular Structure (Theochem) 673, 155-164 (2004).

P. C. do Couto, R. C. Guedes, B. J. Costa Cabral,
"The density of states and band gap of liquid water by sequential Monte Carlo/Quantum Mechanics calculations", Brazilian Journal of Physics (Special Issue) 34, 42-47 (2004).

C. F. Correia, R. C. Guedes, R. M. Borges dos Santos, B. J. Costa Cabral, J. A. Martinho Simões,
"O-H bond dissociation enthalpies in hydroxyphenols. A time-resolved photoacoustic calorimetry and quantum chemistry study", Physical Chemistry Chemical Physics 6, 2109-2118 (2004).

S. G. Estácio, P. Cabral do Couto, B. J. Costa Cabral, M. E. Minas da Piedade, J. A. Martinho Simões,
"Energetics of intramolecular hydrogen bonding in di-substituted benzenes by the ortho-para method", Journal of Physical Chemistry A 108, 10834-10843 (2004).

S. S. M. C. Godinho, P. Cabral do Couto, B. J. Costa Cabral,
"Charge separation and charge transfer to solvent in NaCl-water clusters", Chemical Physics Letters 399, 200-205 (2004).

K. Coutinho, B. J. Costa Cabral, S. Canuto,
"Can larger dipoles solvate less? solute-solvent hydrogen bond and the differential solvation of phenol and phenoxy", Chemical Physics Letters 399, 534-538 (2004).

C. F. Correia, R. M. Borges dos Santos, S. G. Estácio, J. P. Telo, B. J. Costa Cabral, J. A. Martinho Simões,
"Reaction of para-hydroxy-substituted diphenylmethanes with tert-butoxy radical", ChemPhysChem 5, 1217-1221 (2004).

Canuto, K. Coutinho, B. J. Costa Cabral,
"Hydrogen Bonding and the energetics of homolytic bond dissociation in solution. A sequential Monte Carlo/Quantum Mechanics approach", chapter in Fundamental World of Quantum Chemistry, vol. III, 581-599, E. J. Brandas, E. S. Kryachko (eds.), Kluwer Academic Publishers (2004).

2005

S. S. M. C. Godinho, P. Cabral do Couto, B. J. Costa Cabral,
"Polarization effects and charge separation in AgCl-water clusters", Journal of Chemical Physics 122, 044316-1-14 (2005).

B. J. Costa Cabral,
"The vibrational structure of the OH radical in solid Argon: a transfer-matrix path-integral approach", International Journal of Quantum Chemistry 103, 610-616 (2005).

R. Rivelino, B. J. Costa Cabral, K. Coutinho, S. Canuto,
"Electronic polarization in liquid acetonitrile: a sequential Monte Carlo/quantum mechanics investigation", Chemical Physics Letters 407, 13-17 (2005).

F. Agapito, B. J. Costa Cabral, J. A. Martinho Simões,
"Carbon-hydrogen bond dissociation enthalpies in ethers: a theoretical study", Journal of Molecular Structure (Theochem) 719, 109-114 (2005).

B. J. Costa Cabral, S. Canuto,
"The enthalpy of the O-H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations", Chemical Physics Letters 406, 300-305 (2005).

F. Agapito, B. J. Costa Cabral, J. A. Martinho Simões,
"Oxygen-oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide", Journal of Molecular Structure (Theochem) 729, 223-227 (2005).

S. S. Pinto, H. P. Diogo, R. C. Guedes, B. J. Costa Cabral, M. E. Minas da Piedade, J. A. Martinho Simões,
"Energetics of hydrobenzoic acids and of the corresponding carboxyphenoxyl radicals. Intramolecular hydrogen bonding in 2-hydroxybenzoic acid", Journal of Physical Chemistry A 109, 9700-9708 (2005).

P. Cabral do Couto, S. G. Estácio, B. J. Costa Cabral,
"The Kohn-Sham density of states and band gap of water: From small clusters to liquid water", Journal of Chemical Physics 123, 054510-1-10 (2005).

2006

S. S. M. C. Godinho, P. Cabral do Couto, B. J. Costa Cabral,
"Photochemistry of AgCl-water clusters: comparison with Cl--water clusters", Chemical Physics Letters 419, 340-345 (2006).

P. Cabral do Couto, B. J. Costa Cabral, J. A. Martinho Simões,
"The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach", Chemical Physics Letters 419, 486-491 (2006).

P. Cabral do Couto, B. J. Costa Cabral, J. A. Martinho Simões,
"S-H bond dissociation enthalpies: The importance of a complete basis set approach", Chemical Physics Letters 421, 504-507 (2006).

P. M. Nunes, F. Agapito, B. J. Costa Cabral, R. M. Borges dos Santos, J. A. Martinho Simões,
"Enthalpy of formation of the cyclopentadienyl radical: photoacoustic calorimetry and ab initio studies", Journal of Physical Chemistry A 110, 5130-5134 (2006).

P. Cabral do Couto, B. J. Costa Cabral, S. Canuto,
"Electron binding energies of water clusters: Implications for the electronic properties of liquid water", Chemical Physics Letters 429, 129-135 (2006).

2007

P. Cabral do Couto, B. J. Costa Cabral,
"Electronically excited water aggregates and the adiabatic band gap of water", Journal of Chemical Physics 126, 014509-1-9 (2005).