B. Cabral

发表

Influence of dispersion forces on the electronic structure of a solvated molecule

D. Rinaldi, B. Cabral, J. Rivail, 1986 .

A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water.

Hermann Stoll, Ricardo A Mata, B. Cabral, 2009, Journal of chemical theory and computation.

Electron Propagator Theory Approach to the Electron Binding Energies of a Prototypical Photo-Switch Molecular System: Azobenzene.

B. Cabral, G. Martins, 2019, The journal of physical chemistry. A.

Magnetic properties and core electron binding energies of liquid water.

B. Cabral, N. Galamba, 2018, The Journal of chemical physics.

A First-Principles Approach to the Dynamics and Electronic Properties of p-Nitroaniline in Water.

B. Cabral, S. Canuto, K. Coutinho, 2016, The journal of physical chemistry. A.

Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2.

B. Cabral, S. Canuto, K. Coutinho, 2015, The journal of physical chemistry. B.

An electrospray ionization mass spectrometry study of azidoacetic acid/transition metal complexes.

B. Cabral, M. T. Barros, Narciso Couto, 2017, Rapid communications in mass spectrometry : RCM.

Study of doubly charged alkaline earth metal and 3-azidopropionitrile complexes by electrospray ionization mass spectrometry.

B. Cabral, M. T. Barros, Narciso Couto, 2008, Rapid communications in mass spectrometry : RCM.

A Monte Carlo and transfer-matrix grid path-integral study of the vibrational structure of Br2 in solid argon

B. Cabral, J. P. P. Ramalho, F. M. Fernandes, 1991 .

Structure and electronic properties of a benzene-water solution.

B. Cabral, N. Galamba, M. P. S. Mateus, 2012, The Journal of chemical physics.

Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

B. Cabral, S. Canuto, K. Coutinho, 2005 .

Structural, energetic, and electronic properties of (CH3CN)2–8 clusters by density functional theory

B. Cabral, R. Mata, B. J. Costa Cabral, 2004 .

Can larger dipoles solvate less? solute–solvent hydrogen bond and the differential solvation of phenol and phenoxy

B. Cabral, S. Canuto, K. Coutinho, 2004 .

Condensed‐phase effects on the conformational equilibrium of ethylene glycol

B. Cabral, 1996 .

Density-functional and density-functional reaction field calculations of the molecular properties of phenol

B. Cabral, J. M. Simoes, RenéGil Bakker Fonseca, 1996 .

Born-Oppenheimer molecular dynamics, hydrogen bond interactions and magnetic properties of liquid hydrogen cyanide

B. Cabral, 2018, Journal of Molecular Liquids.

Azidoacetone as a complexing agent of transition metals Ni2+/Co2+ promoted dissociation of the C-C bond in azidoacetone.

B. Cabral, M. T. Barros, Narciso Couto, 2011, Journal of mass spectrometry : JMS.

Charge separation and charge transfer to solvent in NaCl-water clusters

B. Cabral, S. Godinho, P. C. D. Couto, 2004 .

Binding energy, structure, and vibrational spectra of (HCl)2–6 and (HF)2–10 clusters by density functional theory

B. Cabral, R. Guedes, P. C. D. Couto, 2003 .

O–H Bond dissociation enthalpies in hydroxyphenols: A time-resolved photoacoustic calorimetry and quantum chemistry study

B. Cabral, R. Guedes, J. M. Simoes, 2004 .

A first principles approach to the electronic properties of liquid and supercritical CO2.

B. Cabral, S. Canuto, K. Coutinho, 2015, The Journal of chemical physics.

Substituent effects on the O–H bond dissociation enthalpies in phenolic compounds: agreements and controversies + erratum

B. Cabral, R. M. B. dos Santos, Magda M. Bizarro, 1999 .

Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum

B. Cabral, S. Canuto, K. Coutinho, 2014 .

A pr 2 00 2 Metastability , negative specific heat and weak mixing in classical long-range many-rotator system

C. Tsallis, B. Cabral, 2018 .

Computer simulation of liquid methyl chloride

B. Cabral, F. Freitas, F. M. Fernandes, 1993 .

Electron binding energies and the fundamental gap of a push-pull dye in a polar environment: p-nitroaniline in liquid water

B. Cabral, 2017 .

Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory

B. Cabral, R. Guedes, C. A. N. Castro, 2001 .

Phenol O–H bond dissociation energy in water clusters

B. Cabral, R. Guedes, J. M. Simoes, 2002 .

The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach

B. Cabral, J. M. Simoes, P. C. D. Couto, 2006 .

Molecular structure and ionization energies of azides: an ab initio study of hydrazoic acid, methyl azide and ethyl azide

B. Cabral, M. L. Costa, M. Ferreira, 1993 .

Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar 2

B. Cabral, S. Canuto, K. Coutinho, 2014 .

Oxygen–oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide

B. Cabral, J. M. Simoes, Filipe Agapito, 2005 .

The enthalpy of the O-H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations

B. Cabral, S. Canuto, 2005 .

Electronic properties of hydrogen-bonded complexes of benzene(HCN)(1-4): comparison with benzene(H2O)(1-4).

B. Cabral, N. Galamba, M. P. S. Mateus, 2011, The journal of physical chemistry. A.

Structure, Conformational Equilibrium, and Proton Affinity of Calix[4]arene by Density Functional Theory

B. Cabral, R. Bernardino, 1999 .

The Kohn-Sham electronic density of states of liquid HCN: Tuning a long-range corrected exchange-correlation functional for predicting electron binding energies

B. Cabral, 2019, Chemical Physics Letters.

Ab initio study of the conformational equilibrium of ethylene glycol

B. Cabral, F. M. Fernandes, L. Albuquerque, 1991 .

The structure of molten CsAu: ab initio and Monte Carlo study

B. Cabral, M. T. D. Gama, M. Natália, 1991 .

Photochemistry of AgCl–water clusters: Comparison with Cl−–water clusters

B. Cabral, S. Godinho, P. C. D. Couto, 2006 .

S-H bond dissociation enthalpies: The importance of a complete basis set approach

B. Cabral, J. M. Simoes, P. C. D. Couto, 2006 .

S−H Bond Dissociation Enthalpies in Thiophenols: A Time-Resolved Photoacoustic Calorimetry and Quantum Chemistry Study†

B. Cabral, R. Guedes, J. M. Simoes, 2002 .

Substituent effects on water-assisted proton transfer in [p-XC6H4OH–(H2O)1–3]+ clusters

B. Cabral, J. M. Simoes, H. Martiniano, 2007 .

Carbon–hydrogen bond dissociation enthalpies in ethers: a theoretical study

B. Cabral, J. M. Simoes, Filipe Agapito, 2005 .

Structure and conformational equilibrium of thiacalix[4]arene by density functional theory

B. Cabral, R. Bernardino, 2001 .

Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach.

B. Cabral, R. Mata, N. Galamba, 2009, The journal of physical chemistry. A.

Hydrogen bonding and conformational equilibrium in p-tert-butyldihomooxacalix[4]arene

B. Cabral, R. Bernardino, J. Pereira, 1998 .

Dipole polarizability and Rayleigh light scattering by the hydrated electron

B. Cabral, T. L. Fonseca, S. Canuto, 2009 .

AB INITIO AND DENSITY FUNCTIONAL THEORY CALCULATIONS OF MOLECULAR STRUCTURE AND VIBRATIONAL SPECTRUM OF ETHYL AZIDOACETATE

B. Cabral, M. L. Costa, 1999 .

Ab initio and density functional study of azidoacetone

B. Cabral, M. L. Costa, M. Catarino, 1997 .

DENSITY FUNCTIONAL STUDY OF MOLECULAR PROPERTIES OF HYDRAZOIC ACID AND METHYL AZIDE

B. Cabral, M. L. Costa, 1995 .

Molecular properties of 2-azidoethanol and 2-chloroethyl azide. A theoretical study

B. Cabral, M. L. Costa, 1995 .

Dissociation mechanisms of energy‐selected chlorobutane ions: Experiment and theory

B. Cabral, T. Baer, M. Ferreira, 1993 .

First-principles molecular dynamics of liquid rubidium at low density

B. Cabral, M. Alemany, J. Martins, 2004 .

15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

B. Cabral, Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, 2020, Molecules.

Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments

B. Cabral, R. Guedes, S. Canuto, 2003 .

Thermochemical Properties and Structure of Phenol−(H2O)1-6 and Phenoxy−(H2O)1-4 by Density Functional Theory

B. Cabral, R. Guedes, H. Diogo, 2000 .

ELECTRONIC PROPERTIES OF HYDROGEN BOND NETWORKS: IMPLICATIONS FOR SOLVENT EFFECTS IN POLAR LIQUIDS

B. Cabral, S. G. Estácio, P. C. D. Couto, 2008 .

Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet

B. Cabral, J. M. Simoes, R. M. B. D. Santos, 2007 .

Solvent Effects on the Energetics of the Phenol O-H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile

B. Cabral, R. Guedes, S. Canuto, 2003 .

Theoretical calculations of the molecular properties of a CFC substitute: CHCl2CF3 (HCFC123)

B. Cabral, 1998 .

Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho−para Method

B. Cabral, S. G. Estácio, J. M. Simoes, 2004 .

Electronic properties of liquid water by sequential molecular dynamics/density functional theory

B. Cabral, C. Millot, 2008 .

Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in water

B. Cabral, R. Guedes, S. G. Estácio, 2004 .

Structure of polydisperse dipolar hard-sphere fluids

B. Cabral, 2000 .

First principles molecular dynamics simulation of liquid rubidium

B. Cabral, J. Martins, 1995 .

Electronic Properties in Supercritical Fluids: The Absorption Spectrum of p-Nitroaniline in Supercritical Water

B. Cabral, S. Canuto, K. Coutinho, 2015 .

Hydrogen Bonding and the Energetics of Homolytic Dissociation in Solution

B. Cabral, S. Canuto, K. Coutinho, 2004 .

Electron binding energies of organic azides: Green’s function and density functional theory versus Hartree–Fock calculations

B. Cabral, M. P. S. Mateus, M. S. Mateus, 2007 .

Electron binding energies of water clusters: Implications for the electronic properties of liquid water

B. Cabral, S. Canuto, P. C. D. Couto, 2006 .

The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation

B. Cabral, R. Guedes, J. M. Simoes, 2003 .

Electronic properties of a methane-water solution

B. Cabral, S. Canuto, N. Galamba, 2011 .

Ab initio molecular dynamics of liquid K–Tl

B. Cabral, J. Martins, 2002 .

Energetics of Radical Formation in Eumelanin Building Blocks: Implications for Understanding Photoprotection Mechanisms in Eumelanin.

B. Cabral, Filipe Agapito, 2016, The journal of physical chemistry. A.

The Density of States and Band Gap of Liquid Water by Sequential Monte Carlo/Quantum Mechanics Calculations

B. Cabral, R. Guedes, P. C. D. Couto, 2004 .

Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion.

J. V. Ortiz, B. Cabral, S. Canuto, 2010, The Journal of chemical physics.

Electronically excited water aggregates and the adiabatic band gap of water.

B. Cabral, P. C. D. Couto, P. Couto, 2007 .

Electronic excitation and ionization of hydrogen peroxide–water clusters: Comparison with water clusters

B. Cabral, V. Aquilanti, H. Martiniano, 2011 .

Solar–Thermal Fuels and the Role of Carbon Nanomaterials: A Perspective with Emphasis on the Azobenzene System

B. Cabral, N. Galamba, B. D. P. Cardoso, 2023, Energy & Fuels.

A first principles approach to the interactions of alkali metal atoms with carbon quantum dots

B. Cabral, J. Martins, J. Politi, 2021 .

Exploring a near-Hartree-Fock-Kohn-Sham approach to study electronic properties of azobenzene in interaction with gold: From clusters to the Au(111) surface.

B. Cabral, G. Martins, N. Galamba, 2020, The Journal of chemical physics.

UVPES of some aliphatic azides Part III

B. Cabral, M. L. Costa, M. Ferreira, 1988 .

Ab initio approach to the electronic properties of sodium-ammonia clusters: comparison with ammonia clusters.

B. Cabral, T. S. Almeida, 2010, The Journal of chemical physics.

A cost-effective basis-set extrapolation scheme: Application to the energetics of homolytic bond dissociation

B. Cabral, J. M. Simoes, Filipe Agapito, 2007 .

Chapter 4 – QM/MM Approaches to the Electronic Spectra of Hydrogen-Bonding Systems with Connection to Many-Body Decomposition Schemes

B. Cabral, R. Mata, 2010 .

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

B. Cabral, R. Mata, C. Millot, 2009, The Journal of chemical physics.

Improved propagators for the path integral study of quantum systems

B. Cabral, F. M. Fernandes, J. Ramalho, 1993 .

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

B. Cabral, S. Canuto, K. Coutinho, 2011 .

Liquid water structure from X-ray absorption and emission, NMR shielding and X-ray diffraction

B. Cabral, L. Pettersson, C. Corsaro, 2019, Science China Physics, Mechanics & Astronomy.

Electron binding energies of free base porphyrin and magnesium-porphyrin: A sequential Born–Oppenheimer molecular dynamics/quantum mechanics approach

B. Cabral, H. Martiniano, 2010 .

Metastability and weak mixing in classical long-range many-rotator systems.

Constantino Tsallis, C. Tsallis, B. Cabral, 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.

Comment on "Negative specific heat for a cluster of 147 Sodium atoms" by Schmidt et al

V. Latora, C. Tsallis, Andrea Rapisarda, 2001, cond-mat/0112266.

Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach

B. Cabral, S. Canuto, K. Coutinho, 2010 .

Ab initio calculation of the electronic absorption spectrum of liquid water.

B. Cabral, N. Galamba, H. Martiniano, 2014, The Journal of chemical physics.

Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics

B. Cabral, S. Canuto, K. Coutinho, 2015 .

Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c(2) in liquid methanol.

B. Cabral, S. Canuto, K. Coutinho, 2013, The Journal of chemical physics.

On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment

B. Cabral, S. Canuto, D. L. Silva, 2020 .

Fluids of strongly interacting dipoles: Monte Carlo sampling using Tsallis statistics

B. Cabral, 2001 .

Ionization of chlorophyll-c2 in liquid methanol

B. Cabral, S. Canuto, K. Coutinho, 2012 .

Structure and electronic properties of a strong dipolar liquid: Born-Oppenheimer molecular dynamics of liquid hydrogen cyanide

B. Cabral, H. Martiniano, 2013 .

Monte Carlo simulation of the methylchloride liquid-vapour interface

B. Cabral, L. A. Amaral, 1993 .

Filipin orientation revealed by linear dichroism. Implication for a model of action.

B. Cabral, E. Goormaghtigh, M. Castanho, 2004, Journal of the American Chemical Society.