We have developed a new ReaxFF reactive force field to describe accurately reactions of hydrocarbons with vanadium oxide catalysts. The ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters.

Objectives: The aim of the study was to detect cartilage defects and determine the center of these defects in MR imaging of the patellofemoral joint (PFJ) in middle-aged people with chronic knee pain. Design: In the format of a prospective study of early osteoarthritis (OA), this cross-sectional study of the signal knee (the most painful one at inclusion in the study in 1990) in 59 individuals, 30

The ability of many animals to camouflage themselves against a background is a well-known daytime phenomenon. Now it has even been found to occur at night, highlighting the reality of nocturnal visual predation

Atmospheric dispersion represents a relatively overlooked problem in connection with the ultimate quality of ELT images corrected by adaptive optics (AO). The aim of this paper is to evaluate the contribution from atmospheric dispersion to the background level of the point-spread function (PSF). Since proper suppression of this level is important for the prospects for direct exo-planet observation

We have examined and compared the effects of mutating Y41 and H155 in the iron superoxide dismutase (SOD) from the archaeon Sulfolobus solfataricus (Ss). These two neighboring residues in the active site are known to have crucial functions in structurally related SODs from different sources. The metal analysis indicates a slightly lower iron content after either Y41F or H155Q replacement, without

Background: Animal and epidemiologic data indicate that exposure to persistent organochlorine pollutants (POPs) may disrupt the hypothalamus-pituitary-thyroid (HPT) and the hypothalamus-pituitary-gonadal (HPG) axes. We have assessed whether the POP-biomarkers 2,2'4,4',5,5'-hexachlorobiphenyl (CB-153) and 1,1-dichloro-2,2-bis(4-chlorophenyl)-ethene (p,p'-DDE) affect thyrotropin (TSH), thyroid hormo

Measurements of dust coupled to the Jovian magnetosphere have been obtained with the dust detector on board the Galileo spacecraft. We report on data obtained during the first four orbits about Jupiter that had flybys of the Galilean satellites: Ganymede (orbits 1 and 2), Callisto (orbit 3), and Europa (orbit 4). The most prominent features observed are highly time variable dust streams recorded t

Objectives The aim of this study was to identify risk factors for cardiovascular malformation. Methods In a case-referent study prospectively collected data were obtained from original medical records. The study included 277 woman who had infants with a severe cardiac defect, and for each case two referents (medical records study) were included. Data on parental age, maternal reproductive history,

A novel method, free flow acoustophoresis (FFA), capable of continuous separation of mixed particle suspensions into multiple outlet fractions is presented. Acoustic forces are utilized to separate particles based on their size and density. The method is shown to be suitable for both biological and nonbiological suspended particles. The microfluidic separation chips were fabricated using conventio

The expression, distribution, origin, projections, chemical coding and functions of cocaine and amphetamine-regulated transcript (CART) in the gastro-intestinal tract are reviewed. CART is extensively expressed in the enteric nervous system. Except from being a possible modulator of NO induced intestinal relaxation CART does not seem to play any pivotal role in intestinal motility. Accumulating ev

This study explored nurses' narrations about and reflections on caring for patients with severe dementia and their interpretation of the meaning for patients as revealed in clinical supervision sessions. The encounters between patient and nurse could confirm or threaten the patient's identity as a person or the nurse's identity as a person and a professional. Nurses searched for the meaning of the

We consider the separable nonlinear and strictly convex single-commodity network flow problem (SSCNFP). We develop a computational scheme for generating a primal feasible solution from any Lagrangian dual vector; this is referred to as "early primal recovery". It is motivated by the desire to obtain a primal feasible vector before convergence of a Lagrangian scheme; such a vector is not available

Eosinophil degranulation is a characteristic feature of asthma and allergic rhinitis. However, degranulated eosinophils have not been convincingly demonstrated in the common mouse models of these airway diseases. This study uses eosinophil peroxidase (EPO) histochemistry and transmission electron microscopy (TEM) analysis to assess eosinophil degranulation in the airways of ovalbumin (OVA)-sensiti

Background The long-term outcome of anorexia nervosa is insufficiently researched. Aims To study prospectively the long-term outcome and prognostic factors in a representative sample of people with teenage-onset anorexia nervosa. Method Fifty-one people with anorexia nervosa, recruited by community screening and with a mean age at onset of 14 years were compared with 51 matched comparison individu