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A new method is described for the calculation of molecular vibrational partition functions and thermal effects on molecular properties including an explicit account of anharmonicity. The approach is based on the vibrational self-consistent-field method. Partition functions and thermal averages of the energies calculated with the new method are generally in good agreement with the result of more ac
Ethics committees approved human and animal study components; informed written consent was provided (prospective human study [20 men; mean age, 62 years]) or waived (retrospective human study [16 men, four women; mean age, 59 years]). The purpose of this study was to prospectively evaluate a clinically applicable method, accounting for the partial volume effect, to automatically quantify myocardia
For local administration of drugs or enzyme inhibitors in the human gut, a small-bore, smooth tube was introduced through the nose, retrieved from the pharynx, equipped with a firm radio-opaque capsule, and swallowed. Peristalsis moves the capsule to the desired location in the gut where it is anchored before administration via the tube. Drug uptake is followed by plasma sampling. One capsule typ
The one-photon absorption (OPA) properties of donor-pi-bridge-acceptor-pi-bridge-donor (D-pi-A-pi-D)-type 2,1,3-benzothiadiazoles (BTD) were studied with two dimensional (2D) site and three dimensional (3D) cube representations. The 2D site representation reveals the electron-hole coherence on electronic state transitions from the ground state. The 3D representation shows the orientation of transi
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante , J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the co
Muon production at forward rapidity (1.5 <=|eta|<= 1.8) has been measured by the PHENIX experiment over the transverse momentum range 1 <= p(T)<= 3 GeV/c in root s=200 GeV p+p collisions at the Relativistic Heavy Ion Collider. After statistically subtracting contributions from light hadron decays an excess remains which is attributed to the semileptonic decays of hadrons carrying heavy flavor, i.e
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
Insects active in dim light, such as moths and many beetles, normally have superposition compound eyes to increase photon capture. But there are nocturnal and crepuscular insects - such as some species of bees, wasps and butterflies - that have apposition compound eyes. These are likely to have adaptations - including large eye and facet size and coarsened spatial and temporal resolution - that im
STUDY OBJECTIVE: To evaluate postoperative breathing patterns with a new monitoring device in patients given bupivacaine-morphine epidural analgesia. DESIGN: Open explorative study. SETTING: Inpatient anesthesia in a university hospital setting. PATIENTS: 15 ASA physical status I and II patients aged 28 to 87 years and scheduled for major abdominal surgery. INTERVENTIONS: All patients underwent ab
The genetic variation of Duddingtonia flagrans, which has become a promising biocontrol agent of animal parasitic nematodes, was investigated in a worldwide collection of 22 isolates. We analysed the sequence variation in four nuclear genes, tubA (beta-tubulin), CMD1 (calmodulin), EF1alpha (translation elongation factor 1alpha), and PII (extracellular serine protease). 1428 aligned base pairs (bp)
Experiments were performed in the temperature range of 294 - 1143 K in pure CO2 using high-resolution rotational coherent anti-Stokes Raman spectroscopy (CARS), in the dual-broadband approach. Experimental single-shot spectra were recorded with high spectral resolution using a single-mode Nd:YAG laser and a relay imaging lens system on the exit of a 1 m spectrometer. A theoretical rotational CARS
A regional soil acidification model was developed by integration and adaptation of existing models. The regional model consists of the dynamic multi-layer soil chemistry model SAFE, its steady-state version INITSAFE, the atmospheric deposition and nutrient uptake reconstruction model MAKEDEP, and a routine with empirical relations concerning depth-dependent parameters. A scheme for the extraction
Abundant shale fragments were observed in dolerite material used for railway construction in western Skane, due to quarrying of Permo-Carboniferous dolerite in contact with Silurian shale (the Colonus Shale) in the Ronnarp Quarry, western Skane. Shale fragments were particularly enriched in the finest fractions of the crushed rock material. We analysed the clay mineralogy of shale from the railway
An empirical equation for the magnetization transfer (MT) FLASH signal is derived by analogy to dual-excitation FLASH, introducing a novel semiquantitative parameter for MT, the percentage saturation imposed by one MT pulse during TR. This parameter is obtained by a linear transformation of the inverse signal, using two reference experiments of proton density and T1 weighting. The influence of seq
OBJECTIVE: We previously reported high Systemic Lupus International Collaborating Clinics (SLICC) scores in fatal cases of systemic lupus erythematosus (SLE) from our inception cohort. This study was done to clarify if the SLICC damage scores 5 years after diagnosis predicted the outcome. METHODS: We studied 80 patients with SLE (70 women, 10 men), all enrolled and diagnosed during the years 1981
BACKGROUND: In settings with low background prevalence of tuberculosis (TB) infection, interferon-gamma release assays (IGRA) could be useful for diagnosing active TB. This study aims to evaluate the performance of QuantiFERON-TB Gold (QFT-G) in the investigation for suspected active TB, with particular attention to patients originating in high-incidence countries. Furthermore, factors associated
BACKGROUND: Anaemia is a common complication of chemotherapy. As anaemia can lead to e.g. fatigue, depression, social isolation and chest pain it diminishes physical capacity and quality of life. It is generally accepted that symptomatic anaemia should be corrected. Treatment options include red blood cell transfusion (RBCT), erythropoietin (EPO) administration or a combination of both. OBJECTIVE:
