Long-Term Stability of TiS2–Alkylamine Hybrid Materials

Layered TiS2 intercalated with linear alkylamines has recently attracted significant interest as a model compound for flexible n-type thermoelectric applications, showing remarkably high power factors at room temperature. The thermal and, particularly, environmental stability of such materials is, however, a still an open challenge. In this paper, we show that amine-intercalated TiS2 prepared by a simple mechanochemical process is prone to chemical decomposition through sulfur exsolution, and that the presence of molecular oxygen is likely to mediate the decomposition reaction. Through computational analysis of the possible reaction pathways, we propose that Ti-N adducts are formed as a consequence of amine groups substituting for S vacancies on the internal surfaces of the S-Ti-S layers. These findings provide insights for possible future applications of similar hybrid compounds as devices operating in ambient conditions, and suggest isolating them from atmospheric oxygen

Mapping QGP properties in Pb--Pb and Xe--Xe collisions at the LHC

A phenomenological analysis of the experimental measurements of transverse momentum spectra of identified charged hadrons and strange hyperons in \PbPb and \XeXe collisions at the LHC is presented. The analysis is based on the relativistic fluid dynamics description implemented in the numerically efficient \fluidum approach. Building on our previous work, we separate in our treatment the chemical and kinetic freeze-out, and incorporate the partial chemical equilibrium to describe the late stages of the collision evolution. This analysis makes use of Bayesian inference to determine key parameters of the QGP evolution and its properties including the shear and bulk viscosity to entropy ratios, the initialisation time, the initial entropy density, and the freeze-out temperatures. The physics parameters and their posterior probabilities are extracted using a global search in multidimensional space with modern machine learning tools, such as ensembles of neural networks. We employ our newly developed fast framework to assess systematic uncertainties in the extracted model parameters by systematically varying key components of our analysis.Comment: 17 pages, 7 figure

Swimming into peptidomimetic chemical space using pepMMsMIMIC

pepMMsMIMIC is a novel web-oriented peptidomimetic compound virtual screening tool based on a multi-conformers three-dimensional (3D)-similarity search strategy. Key to the development of pepMMsMIMIC has been the creation of a library of 17 million conformers calculated from 3.9 million commercially available chemicals collected in the MMsINC® database. Using as input the 3D structure of a peptide bound to a protein, pepMMsMIMIC suggests which chemical structures are able to mimic the protein–protein recognition of this natural peptide using both pharmacophore and shape similarity techniques. We hope that the accessibility of pepMMsMIMIC (freely available at http://mms.dsfarm.unipd.it/pepMMsMIMIC) will encourage medicinal chemists to de-peptidize protein–protein recognition processes of biological interest, thus increasing the potential of in silico peptidomimetic compound screening of known small molecules to expedite drug development

Investigation of charm and beauty production via semileptonic decays of heavy-flavour hadrons in pp at 7 TeV and Pb--Pb at 2.76 TeV with ALICE

Electron spectra measured with ALICE at mid-rapidity are used to study the production of hadrons carrying a charm or a beauty quark. The production cross section of electrons from heavy-flavour hadron decays is measured in pp collisions at $\sqrt{s}$=7 TeV. Electrons from the beauty decays are identified via the displacement from the interaction vertex. From the electron spectra measured in Pb--Pb collisions, we determine the nuclear modification factor, which is sensitive to the heavy-quark energy loss in a hot strongly interacting medium.Comment: Quark Matter 2011 proceeding

Oral platelet gel supernatant plus supportive medical treatment versus supportive medical treatment in the management of radiation-induced oral mucositis: a matched explorative active control trial by propensity analysis

OBJECTIVES:: In this active control trial, the rate of radio-induced WHO grade 3/4 oral mucositis and the change in quality of life, assessed by OMWQ-HN, were measured in subjects with head and neck cancer treated by platelet gel supernatant (PGS) and supportive medical treatment versus subjects treated by supportive medical treatment alone. MATERIALS AND METHODS:: Eighty patients with nonmetastatic head and neck cancer underwent curative or adjuvant radiotherapy. All patients underwent supportive medical treatment and/or PGS at the beginning and during radiotherapy. Sixteen patients received PGS in association with supportive medical treatment. To obtain 2 groups virtually randomized for important clinical characteristics subjects were matched, by propensity analysis, with a group of subjects (64 patients) treated with supportive medical treatment alone. RESULTS:: Subjects treated with standard supportive treatment experienced significant higher WHO grade 3/4 toxicity (55%; 35/64) than subjects treated by PGS (13%; 3/16). The reduced toxicity found in PGS group paralleled with the evidence that they developed later symptoms with respect to controls. The Cox proportional hazard model indicated that patients treated with standard supportive medical treatment experienced 2.7-fold increase (hazard ratio=2.7; 95% confidence interval, 1.3-5.7) in the occurrence of WHO grade 3/4 toxicity. PGS group significantly experienced higher quality of life than control groups as measured by OMWQ-HN. A significant decrease in the opioid analgesics usage was found in the PGS group. CONCLUSIONS:: These preliminary data should be interpreted with caution and could serve as a framework around which to design future trials

Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid, C6H2N2O4S2, and its coordination polymers

Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid, C6H2N2O4S2, was isolated as a polycrystalline material, and its crystal structure was determined by ab-initio X-ray powder diffraction (XRPD) methods. This species, upon deprotonation, was subsequently used in preparing the new coordination polymers Ag2(C6N2O4S2), Mn(C6N2O4S2)(H2O)2, Co(C6N2O4S2)(H2O)2, Cu(C6N2O4S2)(H2O) and Zn(C6N2O4S2)(H2O)2, fully characterized by analytical, thermal and XRPD structural methods - including in situ thermodiffractometry and simultaneous TGA and DSC. In the first-row transition metal derivatives, the [C6N2O4S2]2- anion systematically prefers the N,O-chelating, vs. the expected O,O\u2032-bridging, coordination mode, not allowing the formation of porous 3D frameworks. Indeed, these species are dense 1D coordination polymers. At\ua0variance, the silver derivative possesses a complex, dense 3D framework, due to the presence of \u3bc6-[C6N2O4S2]2- ligands showing two \u3bc2-bridging carboxylates and two monohapto N-donor sites. When dehydration is viable, materials of En(C6N2O4S2) formulation are irreversibly recovered (n = 1 for E = Mn, Co, Zn, Cu; n = 2, for E = H)