Density Functional Calculations On First-Row Transition Metals

The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1--4 eV at the Hartree-Fock level, and errors as high as 1.5eV are encountered for ionization energies. In the current work we present and discuss the results of a systematic study of the first transition series using a spin-restricted Kohn-Sham density-functional method with the gradient-corrected functionals of Becke and Lee, Yang and Parr. Ionization energies are observed to be in good agreement with experiment, with a mean absolute error of approximately 0.15eV; these results are comparable to the most accurate calculations to date, the Quadratic Configuration Interaction (QCISD(T)) calculations of Raghavachari and Trucks. Excitation energies are calculated with a mean error of approximately 0.5eV, compared with \sim 1\mbox{eV} for the local density approximation and 0.1eV for QCISD(T). These gradient-corrected functionals appear to offer an attractive compromise between accuracy and computational effort.Comment: Journal of Chemical Physics, 29, LA-UR-93-425

Cancer-Associated Thrombosis in Cirrhotic Patients with Hepatocellular Carcinoma.

It is common knowledge that cancer patients are more prone to develop venous thromboembolic complications (VTE). It is therefore not surprising that patients with hepatocellular carcinoma (HCC) present with a significant risk of VTE, with the portal vein being the most frequent site (PVT). However, patients with HCC are peculiar as both cancer and liver cirrhosis are conditions that can perturb the hemostatic balance towards a prothrombotic state. Because HCC-related hypercoagulability is not clarified at all, the aim of the present review is to summarize the currently available knowledge on epidemiology and pathogenesis of non-malignant thrombotic complications in patients with liver cirrhosis and HCC. They are at increased risk to develop both PVT and non-splanchnic VTE, indicating that both local and systemic factors can foster the development of site-specific thrombosis. Recent studies have suggested multiple and often interrelated mechanisms through which HCC can tip the hemostatic balance of liver cirrhosis towards hypercoagulability. Described mechanisms include increased fibrinogen concentration/polymerization, thrombocytosis, and release of tissue factor-expressing extracellular vesicles. Currently, there are no specific guidelines on the use of thromboprophylaxis in this unique population. There is the urgent need of prospective studies assessing which patients have the highest prothrombotic profile and would therefore benefit from early thromboprophylaxis

Drying kinetics and physico-chemical quality of mango slices

Mango (Mangifera indica L.) is an important tropical fruit consumed worldwide and grown in Italy only in Sicily, where the areas of the Tyrrhenian coast have proved to be suitable to produce valuable fruits. Mango fruit has a pleasant aroma and taste, which are important qualities for consumer’s sensorial acceptance. However, they are highly perishable, prone to progressive undesired changes if stored untreated, resulting in around 25% postharvest losses, which is further increased during storage and transportation. An alternative for reducing the above-mentioned undesired changes is the dehydration of the cut fruit, which reduce the fruit water activity, thereby avoiding the deteriorative process and extending the shelf-life. This study investigates the effect of dehydration at different temperatures (50, 60 and 70°C) on drying kinetics and volatile compounds of two cultivars (Keitt and Osteen) of mango fruits cultivated in Sicily. Significant losses of volatile constituents of fresh mango occurred at higher temperature, especially for the Osteen cultivar. A diffusion model including the effect of shrinkage is also proposed, which may be used to describe drying behaviour of fruits and to define the optimal drying conditions.. Experimental data of the moisture ratio during drying were well predicted by the model

Two Dimensional Quantum Dilaton Gravity and the Positivity of Energy

Using an argument due to Regge and Teitelboim, an expression for the ADM mass of 2d quantum dilaton gravity is obtained. By evaluating this expression we establish that the quantum theories which can be written as a Liouville-like theory, have a lower bound to energy, provided there is no critical boundary. This fact is then reconciled with the observation made earlier that the Hawking radiation does not appear to stop. The physical picture that emerges is that of a black hole in a bath of quantum radiation. We also evaluate the ADM mass for the models with RST boundary conditions and find that negative values are allowed. The Bondi mass of these models goes to zero for large retarded times, but becomes negative at intermediate times in a manner that is consistent with the thunderpop of RST.Comment: 16 pages, phyzzx, COLO-HEP-309. (Confusing points in previous version clarified, discussion of ADM and Bondi masses in RST case added.

Thermo-treatment affects Quercus cerris L. wood properties and the antioxidant activity and chemical composition of its by-product extracts

Nowadays, there is an increasing interest on thermo-treatment and its effects on wood structure and extraction processes, connected to the wood use for industrial application and for its use as biorefinery. The present investigation aimed to provide the main changes on wood properties (mass loss, color variation and modulus of elasticity) and a comparative analysis of the antioxidant properties and GC–MS profile of the extracts from Turkey oak (Quercus cerris L.) wood. Untreated and thermo-treated wood (170 °C x 3 h) samples were compared. Thermo-treatment induced a mass loss (5.1%) in wood, a darkening of color surface (ΔE = 7.6) and a decrease of MOE (4.1%). Moreover samples were extracted using different techniques: maceration (ME), ultrasound assisted extraction (UAE) and accelerated solvent extraction (ASE). Extracts were tested to evaluate the content of polyphenols and flavonoids along with the in vitro antioxidant activity. Results showed that extracts obtained from thermo-treated wood reported the highest Relative Antioxidant Capacity Index and extraction techniques affected the value in the following rating: UAE > ME > ASE. Qualitative and quantitative measurements of chemical compounds were carried out by GC–MS system. Taking into account the thermo-treatment and extraction techniques, principal component analysis (PCA) was performed also in order to evaluate the relationships among principal chemical compounds. According to results obtained, thermo-treatment and extraction technique had a determinant role in the antioxidant efficiency and, consequently, on the potential application of extracts

Relationship between blood remifentanil concentration and stress hormone levels during pneumoperitoneum in patients undergoing laparoscopic cholecystectomy

The effect of remifentanil on stress response to surgery is unclear. However, there are not clinical studies investigating the relationship between blood remifentanil concentrations and stress hormones. Therefore, the aim of the present study was to assess the association between blood remifentanil concentrations measured after pneumoperitoneum and cortisol (CORT) or prolactin (PRL) ratio (intraoperative/preoperative value), in patients undergoing laparoscopic cholecystectom

On special quadratic birational transformations of a projective space into a hypersurface

We study transformations as in the title with emphasis on those having smooth connected base locus, called "special". In particular, we classify all special quadratic birational maps into a quadric hypersurface whose inverse is given by quadratic forms by showing that there are only four examples having general hyperplane sections of Severi varieties as base loci.Comment: Accepted for publication in Rendiconti del Circolo Matematico di Palerm

Multipass SAR interferometry. A tool for geologic analysis

This paper investigates how the information content of repeat pass satellite SAR interferometric (INSAR) data can be used to provide the geologist with a tool which can improve his ability and efficacy in the geologic analysis of SAR imagery. INSAR processing produces interferometric fringes, coherence and amplitude images. To produce an interferometric DEM phase unwrapping is a critical step. For phase unwrapping, we propose the WLMS (Weighted Least Mean Square) estimation of the phase, which is a generalization of the least-mean square method. The crucial step in WLMS approach is the weighting procedure. We propose a weighting algorithm based on the fusion of a priori information extracted from different interferometric products. These different information channels—DEM, amplitude and coherence—can be effectively fused to convey information to the geologic interpreter using 3D stereoscopic visualization;SAR stereo pairs were artificially generated using the interferometric DEM and the intensity image or the coherence image of the area overlaid. In order to ascertain the performance of the procedure a number of tests were carried out over various sites in Matese (Southern Italy), which has a fairly demanding topography, using ERS SAR tandem data. The results demonstrate that WLMS unwrapping method is sufficiently robust in capturing the morphology of the area and that stereoscopic visualization greatly facilitates geologic interpretation and the observation of detailed features of the terrain

Current status of laboratory and imaging diagnosis of neonatal necrotizing enterocolitis

Necrotizing enterocolitis continues to be a devastating disease process for very low birth weight infants in Neonatal Intensive Care Units. The aetiology and pathogenesis of necrotizing enterocolitis are not definitively understood. It is known that necrotizing enterocolitis is secondary to a complex interaction of multiple factors that results in mucosal damage, which leads to intestinal ischemia and necrosis. Advances in neonatal care, including resuscitation and ventilation support technology, have seen increased survival rates among premature neonates and a concomitant detection in the incidence of this intestinal disease.Diagnosis can be difficult, and identifying infants at the onset of disease remains a challenge. Early diagnosis, which relies on imaging findings, and initiation of prompt therapy are essential to limit morbidity and mortality. Moreover, early management is critical and life-saving.This review summarizes what is known on the laboratory and instrumental diagnostic strategies needed to improve neonatal outcomes and, possibily, to prevent the onset of an overt necrotizing enterocolitis

On the classification of OADP varieties

The main purpose of this paper is to show that OADP varieties stand at an important crossroad of various main streets in different disciplines like projective geometry, birational geometry and algebra. This is a good reason for studying and classifying them. Main specific results are: (a) the classification of all OADP surfaces (regardless to their smoothness); (b) the classification of a relevant class of normal OADP varieties of any dimension, which includes interesting examples like lagrangian grassmannians. Following [PR], the equivalence of the classification in (b) with the one of quadro-quadric Cremona transformations and of complex, unitary, cubic Jordan algebras are explained.Comment: 13 pages. Dedicated to Fabrizio Catanese on the occasion of his 60th birthday. To appear in a special issue of Science in China Series A: Mathematic