The furan microsolvation blind challenge for quantum chemical methods: First steps

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuran with methanol. The dimers were investigated through IR spectroscopy of a supersonic jet expansion. From the measured bands, it was possible to identify a persistent hydrogen bonding OH-O motif in the predominant species. From the presence of another band, which can be attributed to an OH-π interaction, we were able to assert that the energy gap between the two types of dimers should be less than or close to 1 kJ/mol across the series. These values served as a first evaluation ruler for the 12 entries featured in the challenge. A tentative stricter evaluation of the challenge results is also carried out, combining theoretical and experimental results in order to define a smaller error bar. The process was carried out in a double-blind fashion, with both theory and experimental groups unaware of the results on the other side, with the exception of the 2,5-dimethylfuran system which was featured in an earlier publication

The first microsolvation step for furans : new experiments and benchmarking strategies

The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top coordination of the aromatic ring. Contrasting comparison strategies, which emphasize either the experimental or the theoretical input, are explored. Within the harmonic approximation, only a few composite computational approaches are able to achieve a satisfactory performance. Deuteration experiments suggest that the harmonic treatment itself is largely justified for the zero-point energy, likely and by design due to the systematic cancellation of important anharmonic contributions between the docking variants. Therefore, discrepancies between experiment and theory for the isomer abundance are tentatively assigned to electronic structure deficiencies, but uncertainties remain on the nuclear dynamics side. Attempts to include anharmonic contributions indicate that for systems of this size, a uniform treatment of anharmonicity with systematically improved performance is not yet in sight

Detection of human parvovirus B19 in papillary thyroid carcinoma

To evaluate whether parvovirus B19, a common human pathogen, was also involved in papillary thyroid carcinoma (PTC), 112 paraffin-embedded thyroid specimens of benign nodules, papillary, medullary and follicular carcinomas, and normal controls were examined for B19 DNA and capsid protein by nested PCR, in situ hybridisation (ISH) and immunohistochemistry (IHC). The expression of the nuclear factor-κB (NF-κB) was investigated by IHC. The results showed B19 DNA commonly exists in human thyroid tissues; however, there were significant differences between PTC group and normal controls, and between PTC and nonneoplastic adjacent tissues (P<0.001). The presence of viral DNA in PTC neoplastic epithelium was confirmed by laser-capture microdissection and sequencing of nested PCR products. B19 capsid protein in PTC group was significantly higher than that of all the control groups and nonneoplastic adjacent tissues (P⩽0.001). Compared with control groups, the activation of NF-κB in PTC group was significantly increased (P⩽0.02), except for medullary carcinomas, and the activation of NF-κB was correlated with the viral protein presence (P=0.002). Moreover, NF-κB was colocalised with B19 DNA in the neoplastic epithelium of PTC by double staining of IHC and ISH. These results indicate for the first time a possible role of B19 in pathogenesis of PTC

Direct Photon Production in 158 AGeV Pb+Pb Collisions

A measurement of direct photon production in Pb+Pb collisions at 158 AGeV has been carried out in the CERN WA98 experiment. The invariant yield of direct photons in central collisions is extracted as a function of transverse momentum in the interval 0.5 < pT < 4 GeV/c. A significant direct photon signal, compared to statistical and systematical errors, is seen at pT > 1.5 GeV/c. The results constitute the first observation of direct photons in ultrarelativistic heavy-ion collisions which could be significant for diagnosis of quark gluon plasma formation.Comment: Talk presented at Nucleus-Nucleus 2000, Strasbourg, Franc

Belle II Vertex Detector Performance

The Belle II experiment at the SuperKEKB accelerator (KEK, Tsukuba, Japan) collected its first e+e− collision data in the spring 2019. The aim of accumulating a 50 times larger data sample than Belle at KEKB, a first generation B-Factory, presents substantial challenges to both the collider and the detector, requiring not only state-of-the-art hardware, but also modern software algorithms for tracking and alignment. The broad physics program requires excellent performance of the vertex detector, which is composed of two layers of DEPFET pixels and four layers of double sided-strip sensors. In this contribution, an overview of the vertex detector of Belle II and our methods to ensure its optimal performance, are described, and the first results and experiences from the first physics run are presented

Metrics for World Wide Web Information Systems

: The number of information systems in the world wide web is growing continuously. However, the development process of web information systems is not yet sufficiently supported by adequate methods during all phases. Especially methods for cost estimation are missing. Thus, the development of web information systems does not only bear the risk of unforeseen high implementation cost, but also of uncontrollable maintenance cost. In this paper we present measures for world wide web information systems based on a conceptual model. Existing cost estimation methods in software engineering are transferred to the development of web information systems. Furthermore, the computation of the size of an information system allows its classification and helps to find similar web information systems as reference. 1 Introduction Information systems in the world wide web are in widespread use, the supply with information through this new medium is growing continuously. However, the development of web in..