SPROUT is a computer program for the rational design of molecules for a range of applications in molecular recognition. Molecular graphs are built in a stepwise fashion by subgraph addition. Several heuristics are being explored to restrict the combinatorial explosion that is inherent in structure generation. These include the use of generalized molecular fragments, called templates, as building blocks. Structure generation consists of two stages: (i) the generation of skeletons from templates that satisfy steric constraints and (ii) the substitution of heteroatoms into skeletons to produce molecules that satisfy other constraints such as electrostatics. The choice and definition of the templates and template joining rules are described together with a description of the atom substitution process.

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Owing to the existing or predictable water deficiencies in the South of Portugal, it is necessary to carry out the appropriate management of water resources, by reducing and/or minimizing the negative impacts of untreated/treated domestic effluents in the aquatic environment. As Portugal has a great diversity of ecoclimatic areas, five different stabilization pond systems were chosen to carry out a control study during one year (from March 1991 to March 1992). According to Pina Manique & Albuquerque the ecological classification of these stations is different, varying from Ibero-mediterranean (continental) up to mediterranean (maritime). The physical and chemical parameters studied were: temperature, pH, dissolved oxygen, conductivity, BOD, COD, nitrates, nitrites, ammonia and total nitrogen, total suspended and volatile solids, total phosphorus and orthophosphates. The microbiological parameters studied were: total and faecal coliforms, faecal Streptococci, Clostridium perfringens and Pseudomonas aeruginosa. The correlations between climatic parameters and the efficiency of the removal of organic matter were analysed.

The analytical values obtained from five WSP systems located in different ecoclimatic zones in the centre and South of Portugal, were subjected to a statistical analysis of K and K20 values (as used in the van Hoff-Arrhenius equation) utilizing an analysis of variance and a vectorial analysis of principal components. Significant differences between K and K20 values in facultative, maturation ponds and in the whole system were verified. The projection of the first principal components of eigenvectors made possible the classification of the stations, showing the existence of similarities and discrepancies in their removal BOD kinetics behaviour. The K20 value must be estimated and taken into account for the design of waste stabilization ponds.

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The aim of this work is to provide the basis for the interpretation, under steady state and in the low-voltage regime of the dark current-density-voltage (J-V) characteristics of transverse asymmetric amorphous silicon (a-Si:H) p-i-n and n-i-p diodes. The transverse asymmetric a-Si:H diodes present ratios between the metal contact and the underneath doped layer areas larger than five, leading to the inclusion, in the diode equation, of a lateral leakage current, responsible for the high saturation current density and the forward shape of the J-V curves recorded. The leakage current depends on the lateral spatial potential developed with which varies following a power-law dependence. The experimental J-V curves in diodes with the doped layer around the metal contact unetched and etched prove the role and origin of this lateral leakage current and, thus, the proposed model. © 1995 American Institute of Physics.

The aim of this work is to provide the basis for the interpretation of the steady state lateral photoeffect observed in p-i-n a-Si:H 1D Thin Film Position Sensitive Detectors (1D TFPSD). The experimental data recorded in 1D TFPSD devices with different performances are compared with the predicted curves and the obtained correlation's discussed.

The aim of this work is to provide the basis for the interpretation, under steady state conditions, of the lateral photoeffect in p-i-n a-Si:H one-dimensional thin-film position-sensitive detectors (1D TFPSD) and the determination of its linear spatial detection limits, function of the device, and light spot source characteristics. This leads to the development of a model, based on the application of the Poisson, continuity, and current density equations in the p-i-n junction, where two thin resistive layers, as equipotentials, are considered on both sides of the doped layers. The experimental data recorded in 1D TFPSD devices with different performances are compared with the predicted curves and the obtained correlations discussed. © 1995 American Institute of Physics.

A linear array thin film position sensitive detector (LTFPSD) based on hydrogenated amorphous silicon (a-Si:H) is proposed for the first time. Taking advantage of the optical properties presented by a-Si:H devices, we have developed a LTFPSD with 128 integrated elements able to be used in 3D inspections/measurements. Each element consists of a one-dimensional LTFPSD, based on a p-i-n diode produced in a conventional PECVD system, where the doped layers are coated with thin resistive layers to establish the required device equipotentials. By proper incorporation of the LTFPSD into an optical inspection camera it will be possible to acquire information about an object/surface, through the optical cross-section method. The main advantages of this system, when compared with the conventional CCDs, are the low complexity of hardware and software used and that the information can be continuously processed (analog detection). © 1995 American Institute of Physics.

A linear array thin film position sensitive detector (LTFPSD) based on hydrogenated amorphous silicon (a-Si:H) is proposed for the first time, taking advantage of the optical properties presented by a-Si:H devices we have developed a LTFPSD with 128 integrated elements able to be used in 3-D inspections/measurements. Each element consists on a one-dimensional LTFPSD, based on a p.i.n. diode produced in a conventional PECVD system, where the doped layers are coated with thin resistive layers to establish the required device equipotentials. By proper incorporation of the LTFPSD into an optical inspection camera it is possible to acquire information about an object/surface, through the optical cross-section method. The main advantages of this system, when compared with the conventional CCDs, are the low complexity of hardware and software used and that the information can be continuously processed (analogue detection).

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The aim of this work is to present experimental data concerning the role of the oxygen partial pressure during the production process on the properties (structure, morphology, composition, and transport properties) exhibited by doped microcrystalline silicon oxycarbide films. The films were produced by a two consecutive decomposition and deposition chamber system, where a spatial separation between the plasma and the growth regions is achieved. The films produced by this technique are highly conductive and highly transparent with suitable properties for optoelectronic applications requiring wide band-gap and low-conductivity materials. © 1995, American Vacuum Society. All rights reserved.

The aim of this work is to provide the basis for the interpretation, under steady state, of the lateral photoeffect in p-i-n a-Si:H 1D Thin Film Position Sensitive Detectors (1D TFPSD) through an analytical model. The experimental data recorded in 1D TFPSD devices with different performances are compared with the predicted curves and the obtained correlation's discussed.

The aim of this work is to provide the basis for the interpretation of the lateral photoeffect in p-i-n a-Si:H one-dimensional thin-film position-sensitive detectors (1D TFPSDs) under steady state, through an analytical model. The experimental data recorded in 1D TFPSD devices with different characteristics are compared with the predicted curves and the obtained correlations are discussed. © 1996.

This work presents experimental data concerning the role of the oxygen partial pressure used during the preparation process, on the structure, composition and optoelectronic properties of wide band gap doped microcrystalline silicon oxycarbide films produced by a TCDDC system [1].

Tin doped indium oxide (ITO) films were deposited on glass substrates by rf reactive magnetron sputtering using a metallic alloy target (In-Sn, 90-10). The post-deposition annealing has been done for ITO films in air and the effect of annealing temperature on the electrical, optical and structural properties of ITO films was studied. It has been found that the increase of the annealing temperature will improve the film electrical properties. The resistivity of as-deposited film is about 1.3×10-1 Ω* cm and decreases down to 6.9×10-3 Ω* cm as the annealing temperature is increased up to 500°C. In addition, the annealing will also increase the film surface roughness which can improve the efficiency of amorphous silicon solar cells by increasing the amount of light trapping.

Tin doped indium oxide (ITO) films were deposited on glass substrates by rf reactive magnetron sputtering using a metallic alloy target (In-Sn, 90-10). The post-deposition annealing has been done for ITO films in air and the effect of annealing temperature on the electrical, optical and structural properties of ITO films was studied. It has been found that the increase of the annealing temperature will improve the film electrical properties. The resistivity of as deposited film is about 1.3 × 10-1 gW*cm and decreases down to 6.9 × 10-3 Ω*cm as the annealing temperature is increased up to 500 °C. In addition, the annealing will also increase the film surface roughness which can improve the efficiency of amorphous silicon solar cells by increasing the amount of light trapping. © 1995.

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A new multitechnique surface analysis system is presented. It has been designed for research on ion-solid interactions and for survey analysis. SIMS, XPS and AES are the main techniques used. Primary sources are an argon source for standard SIMS and a cesium source for negative and cathionized SIMS, a twin anode (Mg and Al) X-ray source for XPS, and a small spot electron gun for AES and low resolution electron microscopy. The mass spectrometer is a modified quadrupole based probe with an energy analyzer, Dynamic and static SIMS are possible as well as depth profiling. Photoelectrons and Auger electrons are analyzed by a true hemispherical energy analyzer that can also be used for ion spectroscopy. A secondary electron detector is also available. Exchanging the samples is possible through a fast entry air lock. In this small chamber a sputter gun is used to clean the sample. The sample under analysis is supported by a XYZ manipulator and can be temperature controlled in the range 130-850 K