Quadrupole polarization in simulations of ionic systems: application to AgCl M Wilson, PA Madden, BJ Costa-Cabral
the Journal of Physical Chemistry 100 (4), 1227-1237, 1996
162 1996 Substituent effects on the O–H bond dissociation enthalpies in phenolic compounds: agreements and controversies+ erratum MM Bizarro, BJC Cabral, RMB Dos Santos, JAM Simões
Pure and Applied Chemistry 71 (7), 1249-1256, 1999
119 1999 Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho− para Method SG Estácio, P Cabral do Couto, BJ Costa Cabral, ME Minas da Piedade, ...
The Journal of Physical Chemistry A 108 (49), 10834-10843, 2004
102 2004 The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation P Cabral do Couto, RC Guedes, BJ Costa Cabral, JA Martinho Simoes
The Journal of chemical physics 119 (14), 7344-7355, 2003
97 2003 Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments K Coutinho, RC Guedes, BJC Cabral, S Canuto
Chemical physics letters 369 (3-4), 345-353, 2003
90 2003 S− H bond dissociation enthalpies in thiophenols: a time-resolved photoacoustic calorimetry and quantum chemistry study RM Borges dos Santos, VSF Muralha, CF Correia, RC Guedes, ...
The Journal of Physical Chemistry A 106 (42), 9883-9889, 2002
80 2002 The Kohn-Sham density of states and band gap of water: From small clusters to liquid water P Cabral do Couto, SG Estácio, BJ Costa Cabral
The Journal of chemical physics 123 (5), 2005
79 2005 Structure and conformational equilibrium of thiacalix [4] arene by density functional theory RJ Bernardino, BJC Cabral
Journal of Molecular Structure: THEOCHEM 549 (3), 253-260, 2001
73 2001 Influence of dispersion forces on the electronic structure of a solvated molecule D Rinaldi, BJC Cabral, JL Rivail
Chemical physics letters 125 (5-6), 495-499, 1986
66 1986 Structure, conformational equilibrium, and proton affinity of calix [4] arene by density functional theory BJCC RJ Bernardino
The Journal of Physical Chemistry A, 1999
62 1999 First principles molecular dynamics of molten NaCl N Galamba, BJ Costa Cabral
The Journal of chemical physics 126 (12), 2007
56 2007 Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation R Rivelino, BJC Cabral, K Coutinho, S Canuto
Chemical physics letters 407 (1-3), 13-17, 2005
53 2005 Binding energy, structure, and vibrational spectra of and clusters by density functional theory RC Guedes, PC Do Couto, BJ Costa Cabral
The Journal of chemical physics 118 (3), 1272-1281, 2003
53 2003 Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory BJC Cabral, RC Guedes, RS Pai-Panandiker, CAN de Castro
Physical Chemistry Chemical Physics 3 (19), 4200-4207, 2001
53 2001 Solvent Effects on the Energetics of the Phenol O− H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile RC Guedes, K Coutinho, BJ Costa Cabral, S Canuto, CF Correia, ...
The Journal of Physical Chemistry A 107 (43), 9197-9207, 2003
50 2003 The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations BJC Cabral, S Canuto
Chemical physics letters 406 (4-6), 300-305, 2005
48 2005 Complexation of calix [4] arene with alkali metal cations: Conformational binding selectivity and cation-π driven inclusion RJ Bernardino, BJ Costa Cabral
Supramolecular Chemistry 14 (1), 57-66, 2002
48 2002 Differential hydration of phenol and phenoxy radical and the energetics of the phenol O− H bond in solution RC Guedes, K Coutinho, BJ Costa Cabral, S Canuto
The Journal of Physical Chemistry B 107 (18), 4304-4310, 2003
47 2003 Conformational equilibrium of 1,2‐dichloroethane in methylchloride. A Monte Carlo simulation of the differential g a u c h e –a n t i solvation B Bigot, BJ Costa‐Cabral, JL Rivail
The Journal of chemical physics 83 (6), 3083-3094, 1985
44 1985 Energetics of hydroxybenzoic acids and of the corresponding carboxyphenoxyl radicals. Intramolecular hydrogen bonding in 2-hydroxybenzoic acid SS Pinto, HP Diogo, RC Guedes, BJ Costa Cabral, ME Minas da Piedade, ...
The Journal of Physical Chemistry A 109 (42), 9700-9708, 2005
42 2005