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).