Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Fernando M. S. Silva Fernandes"'
Publikováno v:
Revista de Ciência Elementar. 6
Publikováno v:
American Journal of Physics. 83:809-816
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 presented.
Publikováno v:
International Journal of Quantum Chemistry. 110:293-306
Results from computer simulations, based on different models to study theadsorption and self-assembly of the ethanol and 1-decanethiol on gold surfaces, Au(111), are presented. Canonical ensemble Monte Carlo simulations were performed at 298 K using
Autor:
João Aires-de-Sousa, Rui P. S. Fartaria, Fernando M. S. Silva Fernandes, Filomena Freitas, Diogo A. R. S. Latino
Publikováno v:
International Journal of Quantum Chemistry. 110:432-445
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. PES are crucial to study reactive and nonreactive chemical systems by Monte Carlo (MC) or
Publikováno v:
International Journal of Quantum Chemistry. 110:284-292
As finding an exact and manageable partition function for nanoclusters is a desirable but, so far, unattainable task, approximated treatments are proposed to explain and predict phase changes and phase coexistence at these size scales. In this articl
Publikováno v:
Portugaliae Electrochimica Acta. 27:487-503
This paper reviews some recent canonical Monte Carlo simulations of the Au(210)/H 2O interface using a DFT force field developed by us. New results are reported on the solvent contribution to the potential of mean force (PMF) for the phenol adsorptio
Autor:
Diogo A. R. S. Latino, Rui P. S. Fartaria, João Aires-de-Sousa, Filomena Freitas, Fernando M. S. Silva Fernandes
Publikováno v:
Journal of Electroanalytical Chemistry. 624:109-120
Potential Energy Surfaces (PES) for the ethanol/Au(1 1 1) interface are mapped by Neural Networks (NNs). Interaction energies, calculated from Density Functional Theory (DFT), for the adsorption of the ethanol on Au(1 1 1) surfaces are used to train
Publikováno v:
Journal of Electroanalytical Chemistry. 612:179-185
Canonical Monte Carlo simulations for the Au(2 1 0)/H 2 O interface, using a force field recently proposed by us, are reported. The results exhibit the main features normally observed in simulations of water molecules in contact with different noble
Publikováno v:
Journal of Electroanalytical Chemistry. 609:140-146
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 interacting with a gold cluster of 16 atoms, in a configuration representing the Au(2 1 0)
Publikováno v:
International Journal of Quantum Chemistry. 107:2120-2132
Potential energy surfaces (PES) are crucial to the study of reactive and nonreactive chemical systems by Monte Carlo (MC) or molecular dynamics (MD) simulations. Ideally, PES should have the accuracy provided by ab initio calculations and be set up a