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This article investigates the performance of five commonly used density functionals, B3LYP, BP86, PBE0, PBE, and BLYP, for studying diatomic molecules consisting of a first row transition metal bonded to H, F, Cl, Br, N, C, O, or S. Results have been compared with experiment wherever possible. Open-shell configurations are found more often in the order PBE0 > B3LYP > PBE similar to BP86 > BLYP. Ho
Two packed-bed bioreactors filled with carriers of foamed glass beads were tested at 14 degrees C (bioreactor RA) or at 23 +/- 1 degrees C (bioreactor RB) for the continuous treatment of a mixture of 2-chlorophenol (2CP), 4-chlorophenol (4CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP). The reactors were inoculated by mixed bacterial consortia acclimatized to the pollutants at each t
Screening for gene copy-number alterations (CNAs) has improved by applying genome-wide microarrays, where SNP arrays also allow analysis of loss of heterozygozity (LOH). We here analyzed 10 chronic lymphocytic leukemia (CLL) samples using four different high-resolution platforms: BAC arrays (32K), oligonucleotide arrays (185K, Agilent), and two SNP arrays (250K, Affymetrix and 317K, Illumina). Cro
We present deep Hubble Space Telescope ACS observations of the G1 clump, a distinct stellar overdensity lying at similar to 30 kpc along the southwestern major axis of M31, close to the G1 globular cluster ( from the work of Ferguson and coworkers). Our well-populated color-magnitude diagram reaches similar to 7 mag below the red giant branch tip with 90% completeness, and allows the detection of
Motivation: The above-ground tissues of higher plants are generated from a small region of cells situated at the plant apex called the shoot apical meristem. An important genetic control circuit modulating the size of the Arabidopsis thaliana meristem is a feed-back network between the CLAVATA3 and WUSCHEL genes. Although the expression patterns for these genes do not overlap, WUSCHEL activity is
During the Quaternary period, ice sheets centred over the Barents and Kara seas expanded several times onto mainland Russia and blocked northflowing rivers, such as the Yenissei, Ob, Pechora and Mezen. Large ice-dammed lakes with reversed outlets, e.g. toward the Caspian Sea, formed south of these ice sheets. Some lakes are reconstructed from shorelines and lacustrine sediments, others mainly from
A large proportion of breast cancer patients are treated with adjuvant chemotherapy after the primary operation, but some will recur in spite of this treatment. In order to achieve an improved and more individualised therapy, our knowledge in mechanisms for drug resistance needs to be increased. We have investigated to what extent cDNA microarray measurements could distinguish the likelihood of re
The interpretation of folding rates is often rationalized within the context of transition state theory. This means that the reaction rate is linked to an activation barrier, the height of which is determined by the free energy difference between a ground state (the starting point) and an apparent transition state. Changes in the folding kinetics are thus caused by effects on either the ground sta
A mathematical model for through drying of paper at constant pressure drop was developed. The model is based on physical properties; hence, basis weight, pressure drop, drying air temperature, pore size distribution, initial gas fraction, and tortuosity are important input parameters to the model. The model was solved for different combinations of the variables basis weight, drying air temperature
Objective. To investigate work disability rates over 15 years in an early rheumatoid arthritis (RA) cohort and to evaluate predictive factors during the course of the study. Methods. All patients with early RA of working age (n = 148) were followed and treated at a team care unit. Mean disease duration at inclusion was 1 year. Work characteristics and disease-related variables were recorded annual
The Prototype Repository, at the Aspo HRL (Hard Rock Laboratory), is a demonstration project for the deposition of spent nuclear fuel, and provides a full-scale reference for testing predictive models relating to a spent nuclear fuel repository, both its individual components as well as the complete system. The final layout involves six deposition holes, four in an inner section and two in an oute
Three issues characterise the background to the MECCA study: A) Throughout Europe, most patients with severe forms of psychotic disorders are cared for in the community. The challenge now is to make processes in community mental health care more effective. B) There are widespread calls to implement regular outcome measurement in routine settings. This, however, is more likely to happen, if it prov
Among the available agricultural byproducts, corn stover, with its yearly production of 10 million t (dry basis), is the most abundant promising raw material for fuel ethanol production in Hungary. In the United States, more than 216 million t of corn stover is produced annually, of which a portion also could possibly be collected for conversion to ethanol. However, a network of lignin and hemicel
A newly digitized record of snow depth from the Abisko Scientific Research Station in northern Sweden covers the period 1913-present. Mean snow depths were taken from paper records of measurements made on a profile comprising 10 permanent stakes. This long-term record yields snow depths consistent with two other shorter term Abisko records: measurements made at another 10-stake profile (1974-prese
The aim of this study was to illuminate the pattern of confusional episodes with regard to the content of elderly patients' actions and speech. Fifty-one (11.2%) out of 457 people admitted to an orthopaedic clinic developed acute confusional state. Non-participant direct observations and daily clinical bedside follow-up observations were made during the confusional episodes, focusing on the patien
Biofiltration of hydrophobic volatile pollutants is intrinsically limited by poor transfer of the pollutants from the gaseous to the liquid biotic phase, where biodegradation occurs. This study was conducted to evaluate the potential of silicone oil for enhancing the transport and subsequent biodegradation of hexane by the fungus Fusarium solani in various bioreactor configurations. Silicone oil w
Software quality is an important factor of a large and complex software system. Hence, there is a need for measuring and controlling quality. Software quality has, however, many different f actors and involves implicit expectations of the behaviour of the software. This thesis investigates two aspects of improving the software quality, in particular the reliability factor. The first part of this
The inner mitochondrial membrane is selectively permeable, which limits the transport of solutes and metabolites across the membrane. This constitutes a problem when intramitochondrial enzymes are studied. The channel-forming antibiotic AlaM (alamethicin) was used as a potentially less invasive method to permearbilize mitochondria and study the highly branched electron-transport chain in potato tu
