Search Results - "Silva Fernandes, Fernando M. S."

Gibbs ensemble Monte Carlo by Silva Fernandes, Fernando M. S., Fartaria, Rui P. S.

“…The Gibbs ensemble Monte Carlo algorithm is discussed in the context of gas-liquid coexistence. The details of the algorithm and a Java based program are…”
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Modelling water adsorption on Au(2 1 0) surfaces. I. A force field for water–Au interactions by DFT by Neves, Rodrigo S., Motheo, Artur J., Fartaria, Rui P.S., Silva Fernandes, Fernando M.S.

“…A force field for the adsorption of water on Au(2 1 0) surfaces is presented, based on density functional theory (DFT) calculations of a single water molecule…”
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Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface by Latino, Diogo A.R.S., Fartaria, Rui P.S., Freitas, Filomena F.M., Aires-de-Sousa, João, Fernandes, Fernando M.S. Silva

“…Potential Energy Surfaces (PES) for the ethanol/Au(1 1 1) interface are mapped by Neural Networks (NNs). Interaction energies, calculated from Density…”
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A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study by Fartaria, Rui P. S., Freitas, Filomena F. M., Silva Fernandes, Fernando M. S.

“…The development of a DFT force field to describe the adsorption of ethanol on Au(111) surfaces is presented. An analytical potential energy function is…”
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Modelling water adsorption on Au(2 1 0) surfaces: II. Monte Carlo simulations by Neves, Rodrigo S., Motheo, Artur J., Fartaria, Rui P.S., Silva Fernandes, Fernando M.S.

“…Canonical Monte Carlo simulations for the Au(2 1 0)/H 2O interface, using a force field recently proposed by us, are reported. The results exhibit the main…”
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Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation by Latino, Diogo A. R. S., Freitas, Filomena F. M., Aires-De-Sousa, João, Silva Fernandes, Fernando M. S.

“…Potential energy surfaces (PES) are crucial to the study of reactive and nonreactive chemical systems by Monte Carlo (MC) or molecular dynamics (MD)…”
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Phase Diagram and Sublimation Enthalpies of Model C60 Revisited by Silva Fernandes, Fernando M. S, Freitas, Filomena F. M, Fartaria, Rui P. S

“…The objective of the present paper is to reassess our previous results and conclusions on the simulation of model C60 and other fullerenes, in view of the…”
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A time saving algorithm for the Monte Carlo method of Metropolis by Fartaria, Rui P.S., Neves, Rodrigo S., Rodrigues, Pedro C.R., Freitas, Filomena F.M., Silva Fernandes, Fernando M.S.

“…A time saving algorithm for the Monte Carlo method of Metropolis is presented. The technique is tested with different potential models and number of particles…”
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Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model by Neves, Rodrigo S., Motheo, Artur J., Fernandes, Fernando M. S. Silva, Fartaria, Rui P. S.

“…Canonical Monte Carlo simulations, at 298 K, of the adsorption of phenol in a dilute aqueous solution on gold electrodes, at the potential of zero charge, are…”
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Phase behavior of ionic clusters down to nanoscale. A review of recent work by Rodrigues, Pedro C. R., Silva Fernandes, Fernando M. S.

“…As finding an exact and manageable partition function for nanoclusters is a desirable but, so far, unattainable task, approximated treatments are proposed to…”
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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 by Fartaria, Rui P. S., Freitas, Filomena F. M., Silva Fernandes, Fernando M. S.

“…Results from computer simulations, based on different models to study theadsorption and self‐assembly of the ethanol and 1‐decanethiol on gold surfaces,…”
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Approach to potential energy surfaces by neural networks. A review of recent work by Latino, Diogo A. R. S., Fartaria, Rui P. S., Freitas, Filomena F. M., Aires-De-Sousa, João, Silva Fernandes, Fernando M. S.

“…In the last years, Neural Networks (NNs) turned out as a suitable approach to map accurate Potential Energy Surfaces (PES) from ab initio/DFT energy data sets…”
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Ab initio study of the conformational equilibrium of ethylene glycol by Cabral, Benedito J. Costa, Albuquerque, Lidia M. P. C., Fernandes, Fernando M. S. Silva

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Monte Carlo Simulation of the Phase Diagram of C 60 Using Two Interaction Potentials. Enthalpies of Sublimation by Fartaria, Rui P. S., Fernandes, Fernando M. S. Silva, Freitas, Filomena F. M.

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Phase Diagram and Sublimation Enthalpies of Model C 60 Revisited by Silva Fernandes, Fernando M. S., Freitas, Filomena F. M., Fartaria, Rui P. S.

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A study of 1-deizanethiol self-assembly on gold electrodes by computer simulation by FARTARIA, Rui P. S, FREITAS, Filomena F. M, SILVA FERNANDES, Fernando M. S

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Phase Diagrams and Sublimation Enthalpies of Model C n ⩾60 Fullerenes:  A Comparative Study by Computer Simulation by Silva Fernandes, Fernando M. S., Freitas, Filomena F. M., Fartaria, Rui P. S.

“…A comparative study, strictly by computer simulation, of the phase diagrams and sublimation enthalpies of model C n ⩾ 60 fullerenes is presented. Gibbs…”
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Monte Carlo Simulation of the Phase Diagram of C60 Using Two Interaction Potentials. Enthalpies of Sublimation by Fartaria, Rui P. S, Fernandes, Fernando M. S. Silva, Freitas, Filomena F. M

“…A first-principles interaction potential proposed by Pacheco and Ramalho (PRP) and the effective potential of Girifalco (GP) have been used to model the whole…”
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Phase Diagrams and Sublimation Enthalpies of Model Cn⩾60 Fullerenes:  A Comparative Study by Computer Simulation by SILVA FERNANDES, Fernando M. S., FREITAS, Filomena F. M., FARTARIA, Rui P. S.

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Molecular dynamics of phase transitions in clusters of alkali halides by Rodrigues, Pedro C. R., Silva Fernandes, Fernando M. S.

“…Molecular dynamics simulations of unconstrained alkali halide clusters with 8, 64, 216, 512, 1000, 1728, 2744, 4096, 5832, and 8000 ions have been carried out…”
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