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First principles molecular dynamics of molten NaCl

The Journal of chemical physics, 2007-03, Vol.126 (12), p.124502-124502-8

2007

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

Journal of chemical theory and computation, 2009-07, Vol.5 (7), p.1829-1837

2009

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Born−Oppenheimer Molecular Dynamics of the Hydration of Na+ in a Water Cluster

The journal of physical chemistry. B, 2009-12, Vol.113 (50), p.16151-16158

2009

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First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer

The Journal of chemical physics, 2007-09, Vol.127 (9), p.094506-094506-8

2007

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Polarization effects and charge separation in AgCl-water clusters

The Journal of chemical physics, 2005-01, Vol.122 (4), p.44316-44316

2005

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-11, Vol.103 (45), p.9080-9085

1999

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The Changing Hydrogen-Bond Network of Water from the Bulk to the Surface of a Cluster: A Born−Oppenheimer Molecular Dynamics Study

Journal of the American Chemical Society, 2008-12, Vol.130 (52), p.17955-17960

2008

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The Kohn-Sham density of states and band gap of water: From small clusters to liquid water

The Journal of chemical physics, 2005-08, Vol.123 (5), p.054510-054510-10

2005

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

The Journal of chemical physics, 2010-03, Vol.132 (9), p.094307-094307-10

2010

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (46), p.13714-13723

2011

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

The Journal of chemical physics, 2003-10, Vol.119 (14), p.7344-7355

2003

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The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations

Brazilian journal of physics, 2004-03, Vol.34 (1), p.42-47

2004

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Structure of polydisperse dipolar hard-sphere fluids

The Journal of chemical physics, 2000-03, Vol.112 (9), p.4351-4356

Costa Cabral, B. J.

2000

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

The Journal of chemical physics, 2003-01, Vol.118 (3), p.1272-1281

2003

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Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O−H Bond in Solution

The journal of physical chemistry. B, 2003-05, Vol.107 (18), p.4304-4310

2003

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (43), p.9197-9207

2003

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-06, Vol.104 (25), p.6062-6068

2000

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Phenol O-H bond dissociation energy in water clusters

International journal of quantum chemistry, 2002, Vol.86 (3), p.297-304

2002

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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, 2004-09, Vol.112 (4)

2004

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Born–Oppenheimer molecular dynamics of phenol in a water cluster

Chemical physics letters, 2008-05, Vol.456 (4), p.170-175

2008

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Ab initio molecular dynamics of liquid K–Tl

Journal of non-crystalline solids, 2002-01, Vol.312, p.69-73

2002

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

Chemical physics letters, 2003-02, Vol.369 (3), p.345-353

2003

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Electronic Properties of Hydrogen-Bonded Complexes of Benzene(HCN)1–4: Comparison with Benzene(H2O)1–4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (46), p.13714-13723

2011

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Conformational equilibrium of 1,2-dichloroethane in methylchloride. A Monte Carlo simulation of the differential gauche-anti solvation

The Journal of chemical physics, 1985-01, Vol.83 (6), p.3083-3094

1985

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

Chemical physics letters, 2006-02, Vol.419 (4), p.340-345

2006

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First principles molecular dynamics of molten NaCl

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

Born−Oppenheimer Molecular Dynamics of the Hydration of Na+ in a Water Cluster

First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer

Polarization effects and charge separation in AgCl-water clusters

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

The Changing Hydrogen-Bond Network of Water from the Bulk to the Surface of a Cluster: A Born−Oppenheimer Molecular Dynamics Study

The Kohn-Sham density of states and band gap of water: From small clusters to liquid water

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

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

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

The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations

Structure of polydisperse dipolar hard-sphere fluids

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

Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O−H Bond in Solution

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

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

Phenol O-H bond dissociation energy in water clusters

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

Born–Oppenheimer molecular dynamics of phenol in a water cluster

Ab initio molecular dynamics of liquid K–Tl

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

Electronic Properties of Hydrogen-Bonded Complexes of Benzene(HCN)1–4: Comparison with Benzene(H2O)1–4

Conformational equilibrium of 1,2-dichloroethane in methylchloride. A Monte Carlo simulation of the differential gauche-anti solvation

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

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