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Phase diagrams of alkali halides using two interaction models:A molecular dynamics and free energy study

The Journal of chemical physics, 2007-01, Vol.126 (2), p.024503-024503-10

2007

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Gibbs ensemble Monte Carlo

American journal of physics, 2015-09, Vol.83 (9), p.809-816

2015

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Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2008-12, Vol.624 (1), p.109-120

2008

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Modelling water adsorption on Au(2 1 0) surfaces. I. A force field for water–Au interactions by DFT

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2007-11, Vol.609 (2), p.140-146

2007

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A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study

International journal of quantum chemistry, 2007-10, Vol.107 (11), p.2169-2177

2007

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Modelling water adsorption on Au(2 1 0) surfaces: II. Monte Carlo simulations

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2008-01, Vol.612 (2), p.179-185

2008

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Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

International journal of quantum chemistry, 2007, Vol.107 (11), p.2120-2132

2007

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A time saving algorithm for the Monte Carlo method of Metropolis

Computer physics communications, 2006-07, Vol.175 (2), p.116-121

2006

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Phase Diagram and Sublimation Enthalpies of Model C60 Revisited

The journal of physical chemistry. B, 2004-07, Vol.108 (26), p.9251-9255

2004

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Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model

Journal of the Brazilian Chemical Society, 2004-04, Vol.15 (2), p.224-231

2004

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Phase behavior of ionic clusters down to nanoscale. A review of recent work

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.284-292

2010

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Approach to potential energy surfaces by neural networks. A review of recent work

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.432-445

2010

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Models for the adsorption and self-assembly of ethanol and 1-decanethiol on Au(111) surfaces. A comparative study by computer simulation

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.293-306

2010

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Monte Carlo Simulation of the Phase Diagram of C 60 Using Two Interaction Potentials. Enthalpies of Sublimation

The journal of physical chemistry. B, 2002-10, Vol.106 (39), p.10227-10232

2002

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Phase Diagram and Sublimation Enthalpies of Model C 60 Revisited

The journal of physical chemistry. B, 2004-07, Vol.108 (26), p.9251-9255

2004

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Monte Carlo Simulation of the Phase Diagram of C60 Using Two Interaction Potentials. Enthalpies of Sublimation

The journal of physical chemistry. B, 2002-10, Vol.106 (39), p.10227-10232

2002

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Phase Diagrams and Sublimation Enthalpies of Model C n ⩾60 Fullerenes: A Comparative Study by Computer Simulation

The journal of physical chemistry. B, 2003-01, Vol.107 (1), p.276-281

2003

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Phase Diagrams and Sublimation Enthalpies of Model Cn⩾60 Fullerenes: A Comparative Study by Computer Simulation

The journal of physical chemistry. B, 2003-01, Vol.107 (1), p.276-281

2003

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A study of 1-deizanethiol self-assembly on gold electrodes by computer simulation

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2005, Vol.574 (2), p.321-331

2005

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Molecular dynamics of phase transitions in clusters of alkali halides

International journal of quantum chemistry, 2001, Vol.84 (2), p.169-180

2001

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Computer Simulation of Solution/Electrode Interfaces

Portugaliae Electrochimica Acta, 2008, Vol.26 (1), p.1-13

2008

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Ab initio study of the conformational equilibrium of ethylene glycol

Theoretica Chimica Acta, 1991, Vol.78 (4), p.271-280

1991

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Prediction of reactive sites for the electropolymerization of p-benzenesulfonic acid derivatives: Ab initio and experimental study

International journal of quantum chemistry, 2004, Vol.99 (1), p.11-27

2004

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The starting state in simulations of the fluid–solid coexistence by Gibbs–Duhem integration

Computer physics communications, 2001-12, Vol.141 (3), p.403-411

2001

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Phase behavior of C 60 by computer simulation using ab‐initio interaction potential

International journal of quantum chemistry, 2001-08, Vol.84 (3), p.375-387

2001

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Phase diagrams of alkali halides using two interaction models:A molecular dynamics and free energy study

Gibbs ensemble Monte Carlo

Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface

Modelling water adsorption on Au(2 1 0) surfaces. I. A force field for water–Au interactions by DFT

A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study

Modelling water adsorption on Au(2 1 0) surfaces: II. Monte Carlo simulations

Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

A time saving algorithm for the Monte Carlo method of Metropolis

Phase Diagram and Sublimation Enthalpies of Model C60 Revisited

Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model

Phase behavior of ionic clusters down to nanoscale. A review of recent work

Approach to potential energy surfaces by neural networks. A review of recent work

Models for the adsorption and self-assembly of ethanol and 1-decanethiol on Au(111) surfaces. A comparative study by computer simulation

Monte Carlo Simulation of the Phase Diagram of C 60 Using Two Interaction Potentials. Enthalpies of Sublimation

Phase Diagram and Sublimation Enthalpies of Model C 60 Revisited

Monte Carlo Simulation of the Phase Diagram of C60 Using Two Interaction Potentials. Enthalpies of Sublimation

Phase Diagrams and Sublimation Enthalpies of Model C n ⩾60 Fullerenes: A Comparative Study by Computer Simulation

Phase Diagrams and Sublimation Enthalpies of Model Cn⩾60 Fullerenes: A Comparative Study by Computer Simulation

A study of 1-deizanethiol self-assembly on gold electrodes by computer simulation

Molecular dynamics of phase transitions in clusters of alkali halides

Computer Simulation of Solution/Electrode Interfaces

Ab initio study of the conformational equilibrium of ethylene glycol

Prediction of reactive sites for the electropolymerization of p-benzenesulfonic acid derivatives: Ab initio and experimental study

The starting state in simulations of the fluid–solid coexistence by Gibbs–Duhem integration

Phase behavior of C 60 by computer simulation using ab‐initio interaction potential

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