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
165 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
121 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
105 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
98 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
91 2003 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
84 2005 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
81 2002 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 First principles molecular dynamics of molten NaCl N Galamba, BJ Costa Cabral
The Journal of chemical physics 126 (12), 2007
62 2007 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 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
55 2001 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
54 2005 Binding energy, structure, and vibrational spectra of RC Guedes, PC Do Couto, BJ Costa Cabral
The Journal of chemical physics 118 (3), 1272-1281, 2003
52 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
49 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
49 2002 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
48 2003 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 gauche–anti solvation B Bigot, BJ Costa‐Cabral, JL Rivail
The Journal of chemical physics 83 (6), 3083-3094, 1985
45 1985 Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach TS Almeida, K Coutinho, BJ Costa Cabral, S Canuto
The Journal of chemical physics 128 (1), 2008
43 2008 
Sylvio CanutoInstituto de Física, Universidade de São PauloΗ διεύθυνση ηλεκτρονικού ταχυδρομείου έχει επαληθευτεί στον τομέα if.usp.br
