Filomena Freitas - Academia.edu (original) (raw)

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Papers by Filomena Freitas

International Journal of Quantum Chemistry, 2002

AIP Conference Proceedings, 1995

The Journal of Physical Chemistry, 1993

ABSTRACT

The Journal of Physical Chemistry, 1995

Page 1. 5180 J. Phys. Chem. 1995, 99, 5180-5186 Vapor-Liquid Equilibrium and Structure of Methyl ... more Page 1. 5180 J. Phys. Chem. 1995, 99, 5180-5186 Vapor-Liquid Equilibrium and Structure of Methyl Iodide Liquid FF Martins Freitas and Fernando MS Silva Fernandes" Department of Chemistry and CECUL, Faculty of Sciences ...

Pure and Applied Chemistry, 1996

No part of this Thesis has been submitted elsewhere for any other degree or qualification and all... more No part of this Thesis has been submitted elsewhere for any other degree or qualification and all experiments were performed by me unless in the following cases: • In Chapter 8 Subsection 8.3.4 the experiments with chirality codes were done by Dr. Q.-Y. Zhang. • In Chapter 11 Subsection 11.3.2 the Molecular Dynamics simulations were performed by Prof. F. F. M. Freitas. • In Chapter 12 Subsection 12.2.1 the DFT calculations performed for the molecular orientations to be used as test set were performed in collaboration with Dr. R. P. S. Fartaria.

( Download from: http://www.compadre.org/osp/items/detail.cfm?ID=12624 ) The Hard Sphere Monte Ca... more ( Download from: http://www.compadre.org/osp/items/detail.cfm?ID=12624 ) The Hard Sphere Monte Carlo Model performs canonical Monte Carlo simulations of 256 or 500 hard spheres covering the fluid and solid states. The results are analysed through the radial distributions functions from which the equation of state (EOS) is estimated. This is done by fitting a polynomial to the radial distribution functions in order to exrapolate them to the hard spheres distance of contact. The consistency of the simulations is assessed by the errors of the predicted compressibility factors relatively to the accurate EOS reported by Wu and Sadus.

A molecular dynamics interactive package, with full graphical interface, written in Java. ( Downl... more A molecular dynamics interactive package, with full graphical interface, written in Java. ( Download from Open Source Physics: http://www.compadre.org/osp/items/detail.cfm?ID=12750 ) The NVT-Molecular Dynamics Model performs molecular dynamics simulations at constant temperature of 32, 108, 256 or 500 molecules interacting through the Lennard-Jones potential, in a wide range of densities and temperatures covering liquid, vapor and solid states. Thermodynamic properties, radial and speed distribution functions, velocity autocorrelation functions (vcf's) and their Fourier spectra, and mean square displacements (msd's) are calculated and displayed. Self-diffusion coefficients are worked out from the vcf's and msd's. Self space-time correlation functions (sstcf's) are estimated and compared with the Gaussian approximation. The 3D molecular motions can also be visualized. The motion equations are integrated by two methods, at user's choice: the damped-force with l...

on Au(111) surfaces. A DFT study

Computer Physics Communications, 1997

Spinal Cord, 1998

This study concerns spinal cord injuries (SCI) in a region of Portugal with a population of 1 721... more This study concerns spinal cord injuries (SCI) in a region of Portugal with a population of 1 721 650 inhabitants. Legislation has made it possible to identify deaths occurring during collection and transport. Between 1989 and 1992, 398 new cases of spinal cord injuries were identi®ed, of which 77% were male and 23% female. The average age was 50, with a range of between 1 and 92. As far as the type of injury is concerned, there were 154 isolated SCI (38.7%); in 120 cases (30.1%) there were multiple associated injuries; in 66 cases (16.6%) there was an associated traumatic brain injury; in 34 cases (8.5%) there was an associated trauma of the thorax. In the hospitals concerned no Injury Severity Score (ISS) was carried out during hospitalization. Sixty-four (16%) were dead upon arrival at hospital, and 159 (40%) died before release. The average length of hospitalization was 26.6 days, with the maximum being 539 days. The annual incidence rate is 57.8 new cases per million inhabitants, including those who died before being admitted to hospital. The annual survival rate is 25.4 new cases per million inhabitants. The death rate is very high during the ®rst week, peaking during the ®rst 24 h.

Chemico-biological Interactions, 2003

Articial Neural Networks are, presently, methods with an important role in very many elds. This i... more Articial Neural Networks are, presently, methods with an important role in very many elds. This is illustrated, for example, by the extremely rapid growth of the applications in many areas of chemistry, in the last 15 years (1). The prediction of polar breaking of bonds for a wide range of molecules is a chemical problem that can be solved by

Computer Physics Communications, 2001

A direct method to determine the starting state in simulations of the fluid-solid coexistence by ... more A direct method to determine the starting state in simulations of the fluid-solid coexistence by Gibbs-Duhem integration is presented. It is based on the limiting behavior of the Gibbs Ensemble vapor-liquid calculations at the lowest temperature range.

Portugaliae Electrochimica Acta, 2007

This article is based on the plenary lecture that I was invited to present in the XIV Encontro da... more This article is based on the plenary lecture that I was invited to present in the XIV Encontro da Sociedade Portuguesa de Electroquímica and X Iberic Meeting of Electrochemistry, a meeting which was "a tribute to the late Professor César Viana". The best way I found to honour his memory was to review the highlights of a recent investigation on the computer simulation of solution/electrode interfaces carried out at our molecular simulation group, which would never happen without the enthusiasm and support of Prof. César Viana. In this paper we focus on the determination, from first principles, of the interaction potentials between ethanol and gold surfaces aiming at their use in the computer simulation of adsorption and self-assembly processes on noble metal electrodes. An analytical force field has been proposed and fitted to DFT results, by means of genetic algorithms. The force field has been tested against Monte Carlo simulations. Finally, the non-trivial, or even impossible, task of finding analytical functions that accurately match ab initio/DFT data, when many molecular degrees of freedom are involved, is briefly reviewed. The alternative of using neural networks to approach potential energy surfaces (PES) is presented and applied to the specific case of the ethanol-Au interactions. The article is signed by the persons who mainly contributed to this work. They all praised very much Prof. César Viana. It is our tribute to his memory.

Endocrine Abstracts, 2013