C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

We describe a simple method to automate the geometric optimization of molecular orbital calculations of supermolecules on potential surfaces that are corrected for basis set superposition error using the counterpoise (CP) method. This method is applied to the H-bonding complexes HF/HCN, HF/H2O, and HCCH/H2O using the 6-31G(d,p) and D95 + + (d,p) basis sets at both the Hartree-Fock and second-order Møller-Plesset levels. We report the interaction energies, geometries, and vibrational frequencies of these complexes on the CP-optimized surfaces; and compare them with similar values calculated using traditional methods, including the (more traditional) single point CP correction. Upon optimization on the CP-corrected surface, the interaction energies become more negative (before vibrational corrections) and the H-bonding stretching vibrations decrease in all cases. The extent of the effects vary from extremely small to quite large depending on the complex and the calculational method. The relative magnitudes of the vibrational corrections cannot be predicted from the H-bond stretching frequencies alone

Interpolation-free Coregistration and Phase-Correction of Airborne SAR Interferograms

This letter discusses the detection and correction ofresidual motion errors that appear in airborne synthetic apertureradar (SAR) interferograms due to the lack of precision in the navigationsystem. As it is shown, the effect of this lack of precision istwofold: azimuth registration errors and phase azimuth undulations.Up to now, the correction of the former was carried out byestimating the registration error and interpolating, while the latterwas based on the estimation of the phase azimuth undulations tocompensate the phase of the computed interferogram. In this letter,a new correction method is proposed, which avoids the interpolationstep and corrects at the same time the azimuth phase undulations.Additionally, the spectral diversity technique, used to estimateregistration errors, is critically analyzed. Airborne L-bandrepeat-pass interferometric data of the German Aerospace Center(DLR) experimental airborne SAR is used to validate the method

Enhanced radar precipitation estimates using a combined clutter and beam blockage correction technique

Weather radar observations are currently the most reliable method for remote sensing of precipitation. However, a number of factors affect the quality of radar observations and may limit seriously automated quantitative applications of radar precipitation estimates such as those required in Numerical Weather Prediction (NWP) data assimilation or in hydrological models. In this paper, a technique to correct two different problems typically present in radar data is presented and evaluated. The aspects dealt with are non-precipitating echoes - caused either by permanent ground clutter or by anomalous propagation of the radar beam (anaprop echoes) - and also topographical beam blockage. The correction technique is based in the computation of realistic beam propagation trajectories based upon recent radiosonde observations instead of assuming standard radio propagation conditions. The correction consists of three different steps: 1) calculation of a Dynamic Elevation Map which provides the minimum clutter-free antenna elevation for each pixel within the radar coverage; 2) correction for residual anaprop, checking the vertical reflectivity gradients within the radar volume; and 3) topographical beam blockage estimation and correction using a geometric optics approach. The technique is evaluated with four case studies in the region of the Po Valley (N Italy) using a C-band Doppler radar and a network of raingauges providing hourly precipitation measurements. The case studies cover different seasons, different radio propagation conditions and also stratiform and convective precipitation type events. After applying the proposed correction, a comparison of the radar precipitation estimates with raingauges indicates a general reduction in both the root mean squared error and the fractional error variance indicating the efficiency and robustness of the procedure. Moreover, the technique presented is not computationally expensive so it seems well suited to be implemented in an operational environment.

Gas identification with tin oxide sensor array and self-organizing maps: adaptive correction of sensor drifts

Low-cost tin oxide gas sensors are inherently nonspecific. In addition, they have several undesirable characteristics such as slow response, nonlinearities, and long-term drifts. This paper shows that the combination of a gas-sensor array together with self-organizing maps (SOM's) permit success in gas classification problems. The system is able to determine the gas present in an atmosphere with error rates lower than 3%. Correction of the sensor's drift with an adaptive SOM has also been investigated

Systematic Construction of Goal-Oriented COTS Taxonomies

Informe de investigación realizado a partir de una estancia en el Department of Computer and Information Science de la Norwegian University of Science and Technology (NTNU), Noruega, entre setiembre i diciembre de 2006. El uso de componentes de software llamados Commercial-Off-The-Shelf (COTS) en el desarrollo de sistemas basados en componentes implica varios retos. Uno de ellos es la falta de información disponible y adecuada para dar soporte al proceso de selección de componentes a ser integrados. Para lidiar con estos problemas, se esta desarrollando un trabajo de tesis que propone un método llamado GOThIC (Goal-Oriented Taxonomy and reuse Infrastructure Construction). El método está orientado a construir una infrastructura de reuse para facilitar la búsqueda y reuse de componentes COTS. La estancia en la NTNU, reportada en este documento, tuvo como objetivo primordial las mejora del método y la obtención de datos empíricos para darle soporte. Algunos de los principales resultados fueron la obtención de datos empíricos fundamentando la utilización del método en ámbitos industriales de selección de componentes COTS, así como una nueva estrategia para conseguir de forma factible e incremental, la federación y reuso de los diferentes esfuerzos existentes para encontrar, seleccionar y mantener componentes COTS y Open Source (OSS) -comúnmente llamados componentes Off-The-Shelf (OTS) - en forma estructurada.

A mixed splicing procedure for economic time series

This note develops a flexible methodology for splicing economic time series that avoids the extreme assumptions implicit in the procedures most commonly used in the literature. It allows the user to split the required correction to the older of the series being linked between its levels and growth rates on the basis what he knows or conjectures about the persistence of the factors that account for the discrepancy between the two series that emerges at their linking point. The time profile of the correction is derived from the assumption that the error in the older series reflects the inadequate coverage of emerging sectors or activities that grow faster than the aggregate.

The size of the underground economy in Germany: A correction of the record and new evidence from the Modified-Cash-deposit-Ratio approach

Based on the Ahumada et al. (2007, Review of Income and Wealth) critique we revise existing estimates of the size of the German underground economy. Among other things, it turns out that most of these estimates are untenable and that the tax pressure induced size of the German underground economy may be much lower than previously thought. To this extent, German policy and law makers have been misguided during the last three decades. Therefore, we introduce the Modified-Cash-Deposit-Ratio (MCDR) approach, which is not subject to the recent critique and apply it to Germany for the period 1960 to 2008. JEL: O17, Q41, C22, Keywords: underground economy, shadow economy, cash-depositratio, currency demand approach, MIMIC approach

Desarrollo de un sistema integrado de navegación inercial: interfície IMU + FPGA

Els sistemes automatitzats que requereixen d’un control d’estabilitat o moviment es poden trobar cada cop en més àmbits. Aplicacions UAV o de posicionament global són les més comunes per aquest tipus de sistemes, degut a que necessiten d’un control de moviment molt precís. Per a dur a terme aquest procés s’utilitzen unitats de mesura inercial, que mitjançant acceleròmetres i giroscopis degudament posicionats, a més a més d’una correcció del possible error que puguin introduir aquests últims, proporcionen una acceleració i una velocitat angular de les quals es pot extreure el camí efectuat per aquestes unitats. La IMU, combinada amb un GPS i mitjançant un filtre de Kalman, proporcionen una major exactitud , a més d’un punt de partida (proporcionat per el GPS), un recorregut representable en un mapa y, en el cas de perdre la senyal GPS, poder seguir adquirint dades de la IMU. Aquestes dades poden ser recollides i processades per una FPGA, que a la vegada podem sincronitzar amb una PDA per a que l’usuari pugui veure representat el moviment del sistema. Aquest treball es centra en el funcionament de la IMU i l’adquisició de dades amb la FPGA. També introdueix el filtre de Kalman per a la correcció de l’error dels sensors.

A subspace correction method for discontinuous Galerkin discretizations of linear elasticity equations

We study preconditioning techniques for discontinuous Galerkin discretizations of isotropic linear elasticity problems in primal (displacement) formulation. We propose subspace correction methods based on a splitting of the vector valued piecewise linear discontinuous finite element space, that are optimal with respect to the mesh size and the Lamé parameters. The pure displacement, the mixed and the traction free problems are discussed in detail. We present a convergence analysis of the proposed preconditioners and include numerical examples that validate the theory and assess the performance of the preconditioners.

Quantificació de l'error comès pels models de níxol ecològic al predir la distribució d'especies generalistes

Report for the scientific sojourn carried out at the University of California at Berkeley, from September to December 2007. Environmental niche modelling (ENM) techniques are powerful tools to predict species potential distributions. In the last ten years, a plethora of novel methodological approaches and modelling techniques have been developed. During three months, I stayed at the University of California, Berkeley, working under the supervision of Dr. David R. Vieites. The aim of our work was to quantify the error committed by these techniques, but also to test how an increase in the sample size affects the resultant predictions. Using MaxEnt software we generated distribution predictive maps, from different sample sizes, of the Eurasian quail (Coturnix coturnix) in the Iberian Peninsula. The quail is a generalist species from a climatic point of view, but an habitat specialist. The resultant distribution maps were compared with the real distribution of the species. This distribution was obtained from recent bird atlases from Spain and Portugal. Results show that ENM techniques can have important errors when predicting the species distribution of generalist species. Moreover, an increase of sample size is not necessary related with a better performance of the models. We conclude that a deep knowledge of the species’ biology and the variables affecting their distribution is crucial for an optimal modelling. The lack of this knowledge can induce to wrong conclusions.

A mi què m'expliques?

Els alumnes i les alumnes de primer cicle d'ESO s'enfronten amb les dificultats de la nova etapa i la necessitat de demostrar les seves competències lingüístiques, quant al redactat i la correcció en l'elaboració de textos diversos. Les noves tecnologies de la informació i la comunicació poden ajudar (i han de propiciar-ho) a desenvolupar aquestes capacitats, i han de ser un element motivador perquè els nois i les noies sentin la necessitat de crear produccions escrites pròpies, adequades lingüísticament, coherents i amb les idees ben organitzades.És necessari, a més, que l'avaluació d'aquestes tasques els serveixi per millorar l'expressió en llengua catalana, gramaticalment i ortogràficament, tot ajudant-los a establir sistemes d'autocorrecció i rectificació d'errors.L'exposició pública (en un mitjà com el d'internet) de les seves obres hauria de reblar l'aspecte de la motivació en la creació d'escrits, de manera que els aporti noves expectatives de comunicació i els animi a participar de l'espai virtual que els ofereix aquesta finestra oberta al món. El meu treball té la intenció de ser un projecte educatiu per aconseguir una millora en l'expressió escrita dels alumnes del primer curs d'ESO amb l'ajuda de les eines de les Tecnologies de la Informació i la Comunicació.

Correcting Measurement Error Bias in Interaction Models with Small Samples

Several methods have been suggested to estimate non-linear models with interaction terms in the presence of measurement error. Structural equation models eliminate measurement error bias, but require large samples. Ordinary least squares regression on summated scales, regression on factor scores and partial least squares are appropriate for small samples but do not correct measurement error bias. Two stage least squares regression does correct measurement error bias but the results strongly depend on the instrumental variable choice. This article discusses the old disattenuated regression method as an alternative for correcting measurement error in small samples. The method is extended to the case of interaction terms and is illustrated on a model that examines the interaction effect of innovation and style of use of budgets on business performance. Alternative reliability estimates that can be used to disattenuate the estimates are discussed. A comparison is made with the alternative methods. Methods that do not correct for measurement error bias perform very similarly and considerably worse than disattenuated regression

Correction of shading effects in vision-based UUV localization

This paper describes the improvements achieved in our mosaicking system to assist unmanned underwater vehicle navigation. A major advance has been attained in the processing of images of the ocean floor when light absorption effects are evident. Due to the absorption of natural light, underwater vehicles often require artificial light sources attached to them to provide the adequate illumination for processing underwater images. Unfortunately, these flashlights tend to illuminate the scene in a nonuniform fashion. In this paper a technique to correct non-uniform lighting is proposed. The acquired frames are compensated through a point-by-point division of the image by an estimation of the illumination field. Then, the gray-levels of the obtained image remapped to enhance image contrast. Experiments with real images are presented

Moderating effects of management control systems and innovation on performance. Simple methods for correcting the effects of measurement error for interaction effects in small samples

In the accounting literature, interaction or moderating effects are usually assessed by means of OLS regression and summated rating scales are constructed to reduce measurement error bias. Structural equation models and two-stage least squares regression could be used to completely eliminate this bias, but large samples are needed. Partial Least Squares are appropriate for small samples but do not correct measurement error bias. In this article, disattenuated regression is discussed as a small sample alternative and is illustrated on data of Bisbe and Otley (in press) that examine the interaction effect of innovation and style of use of budgets on performance. Sizeable differences emerge between OLS and disattenuated regression