DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts

The reactivity pattern of the MnO2 catalyst in the selective aerobic oxidation of benzyl alcohol is assessed by density functional theory (DFT) analysis of adsorption energies and activation barriers on a model Mn4O8 cluster. DFT calculations predict high reactivity of defective Mn(IV) sites ruling a surface redox mechanism, L-H type, involving gas-phase oxygen. Bare and promoted (i.e., CeOx and FeOx) MnOx materials with high surface exposure of Mn(IV) sites were synthesized to assess kinetic and mechanistic issues of the selective aerobic oxidation of benzyl alcohol on real catalysts (T, 333- 363K). According to DFT predictions, the experimental study shows: i) comparable activity of bare and promoted catalysts due to surface Mn(IV) sites; ii) the catalytic role of oxygen-atoms in the neighboring of active Mn(IV) sites; and iii) a 0th-order dependence on alcohol concentration, diagnostic of remarkable influence of adsorption phenomena on the reactivity pattern. Evidences of catalyst deactivation due to the over-oxidation of benzyl alcohol to benzoic acid, acting as poison of the active sites, are discussed

Environmental Monitoring of Legionella in Hospitals in the Campania Region: A 5-Year Study

: Legionella is a pathogen that colonizes soils, freshwater, and building water systems. People who are most affected are those with immunodeficiencies, so it is necessary to monitor its presence in hospitals. The purpose of this study was to evaluate the presence of Legionella in water samples collected from hospitals in the Campania region, Southern Italy. A total of 3365 water samples were collected from January 2018 to December 2022 twice a year in hospital wards from taps and showers, tank bottoms, and air-treatment units. Microbiological analysis was conducted in accordance with the UNI EN ISO 11731:2017, and the correlations between the presence of Legionella and water temperature and residual chlorine were investigated. In total, 708 samples (21.0%) tested positive. The most represented species was L. pneumophila 2-14 (70.9%). The serogroups isolated were 1 (27.7%), 6 (24.5%), 8 (23.3%), 3 (18.9%), 5 (3.1%), and 10 (1.1%). Non-pneumophila Legionella spp. represented 1.4% of the total. Regarding temperature, the majority of Legionella positive samples were found in the temperature range of 26.0-40.9 °C. An influence of residual chlorine on the presence of the bacterium was observed, confirming that chlorine disinfection is effective for controlling contamination. The positivity for serogroups other than serogroup 1 suggested the need to continue environmental monitoring of Legionella and to focus on the clinical diagnosis of other serogroups

Occurrence and spatial-temporal distribution of atrazine and its metabolites in the aquatic environment of the Volturno River estuary, southern Italy

The present study assesses the spatial distribution and temporal trends of the water dissolved phase (WDP), suspended particulate matter (SPM) and sediment partitioning of atrazine (ATR) and its metabolites in the Volturno River estuary. The load contribution of ATR and its metabolites in this river to the Central Mediterranean Sea was estimated. Samples were collected in 10 sampling sites during the four seasons. The total concentrations of ATR and DPs detected ranged from 18.1 to 105.5 ng L−1 in WDP, from 4.5 to 63.2 ng L−1 in SPM, and from 4.6 to 18.6 ng g-1 in sediment samples, indicating high levels of these pollutants. Structural equation model and the ratio study indicated that the relationship between sediment and WDP pollutants occurred through the SPM. The pollutants load at the Volturno River in its mouth was evaluated in about 30.4 kg year-1, showing that this river is an important source of these analytes through discharge into Central Mediterranean Sea. Principal component analysis indicated that ATR and its metabolites pollution moves from Volturno River mouth southward and increased in the rainy season. The desethylatrazine-to-atrazine ratio was higher than 0.5 for all samples analyzed, indicating an historical discharge and a long residence time of ATR in sediment about two decades after its ban, and classifying ATR as a nonpoint source contaminant. This study makes up the first record of ATR and its metabolites in superficial water of Southern Italy and provides helpful data as starting point for future studies

Estimation of polycyclic aromatic hydrocarbons pollution in mediterranean sea from volturno river, southern italy: Distribution, risk assessment and loads

This study reports the data on the contamination caused by polycyclic aromatic hydrocarbons (PAHs) drained from the Volturno River. The seasonal and spatial distribution of PAHs in water and sediment samples was assessed. The 16 PAHs were determined in the water dissolved phase (DP), suspended particulate matter (SPM), and sediments. A multidimensional statistical approach was used to identify three pollution composite indicators. Contaminant discharges of PAHs into the sea were calculated in about 3158.2 kg/year. Total concentrations of PAHs varied in ranges 434.8 to 872.1 ng g−1 and 256.7 to 1686.3 ng L−1 in sediment samples and in water (DP + SPM), respectively. The statistical results indicated that the PAHs mainly had a pyrolytic source. Considering the sediment quality guidelines (SQGs), the water environmental quality standards (USEPA EQS), and risk quotient (RQ), the Volturno River would be considered as an area in which the environmental integrity is possibly at risk

Vitamin D status of inmates. The experience of penitentiaries prisons in the province of Salerno in Southern Italy

Introduction: Prisoners are at risk of developing vitamin D deficiency due to their lacking exposure to sunlight. So far, there are no published studies evaluating blood levels of vitamin D in relation to the health status of inmates and the quality of the Italian prison system. Aim: To investigate vitamin D status and its determinants in a cohort of prisoners. Subject and methods: One hundred and seventy-two (172) pri-son inmates (males, n=159, age 47± 11.3 years; females, n=13, age 43.91±12.18 years) of three penitentiaries in the province of Salerno. Vitamin D deficiency, insufficiency and sufficiency were respectively defined as a 25(OH)D level <20 ng/mL; from 20 to 30 ng/mL, >30 ng/mL. Results: In our group, Vitamin D deficiency occurs in 77.32% of the prisoners with 32.55% of the cases having severe insufficiency. Prisoners with higher BMI show lower circulating vitamin D levels (p<0.001). No significant relationship was found with the duration of detention (Pearson R: 0.01). Conclusion: In this cohort of inmates the vitamin D status is determined by BMI, but not by the duration of the detention

The one-loop six-dimensional hexagon integral and its relation to MHV amplitudes in N=4 SYM

We provide an analytic formula for the (rescaled) one-loop scalar hexagon integral $\tilde\Phi_6$ with all external legs massless, in terms of classical polylogarithms. We show that this integral is closely connected to two integrals appearing in one- and two-loop amplitudes in planar $\\mathcal{N}=4$ super-Yang-Mills theory, $\Omega^{(1)}$ and $\Omega^{(2)}$. The derivative of $\Omega^{(2)}$ with respect to one of the conformal invariants yields $\tilde\Phi_6$, while another first-order differential operator applied to $\tilde\Phi_6$ yields $\Omega^{(1)}$. We also introduce some kinematic variables that rationalize the arguments of the polylogarithms, making it easy to verify the latter differential equation. We also give a further example of a six-dimensional integral relevant for amplitudes in $\\mathcal{N}=4$ super-Yang-Mills.Comment: 18 pages, 2 figure

Dominant next-to-leading order QCD corrections to Higgs plus three jet production in vector-boson fusion

We present the calculation of the dominant next to leading order QCD corrections to Higgs boson production in association with three jets via vector boson fusion in the form of a NLO parton-level Monte Carlo program. QCD corrections to integrated cross sections are modest, while the shapes of some kinematical distributions change appreciably at NLO. Scale uncertainties are shown to be reduced at NLO for the total cross section and for distributions. We consider a central jet veto at the LHC and analyze the veto probability for typical vector boson fusion cuts. Scale uncertainties of the veto probability are sufficiently small at NLO for precise Higgs coupling measurements at the LHC.Comment: 40 pages, 17 figures, 2 tables, published versio

The Higgs Working Group: Summary Report (2001)

Report of the Higgs working group for the Workshop `Physics at TeV Colliders', Les Houches, France, 21 May - 1 June 2001. It contains 7 separate sections: A. Theoretical Developments B. Higgs Searches at the Tevatron C. Experimental Observation of an invisible Higgs Boson at LHC D. Search for the Standard Model Higgs Boson using Vector Boson Fusion at the LHC E. Study of the MSSM channel $A/H \to \tau \tau$ at the LHC F. Searching for Higgs Bosons in $t\bar t H$ Production G. Studies of Charged Higgs Boson Signals for the Tevatron and the LHCComment: 120 pages, latex, many figures, proceedings of the Workshop `Physics at TeV Colliders', Les Houches, France, 21 May - 1 June 2001, full Author list included in paper. Typos corrected, author list and acknowledgements completed. Convernors: D. Cavalli, A. Djouadi, K. Jakobs, A. Nikitenko, M. Spira, C.E.M. Wagner, W.-M. Ya

Efficacy of mRNA anti-SARS-CoV-2 vaccination and dynamics of humoral immune response in patients with solid tumors: results from the institutional registry of an italian tertiary cancer center

Background: Systemic immunosuppression characterizing cancer patients represents a concern regarding the efficacy of anti-severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) vaccination, and real-world evidence is needed to define the efficacy and the dynamics of humoral immune response to mRNA-based anti-SARS-CoV-2 vaccines. Methods: We conducted an observational study that included patients with solid tumors who were candidates for mRNA anti-SARS-CoV-2 vaccination at the Fondazione IRCCS Istituto Nazionale dei Tumori, Milan, Italy. The primary objective was to monitor the immunologic response to the mRNA anti-SARS-CoV-2 vaccination in terms of anti-spike antibody levels. All the patients received two doses of the mRNA-1273 vaccine or the BNT162b2 vaccine. Healthcare workers served as a control group of healthy subjects. Results: Among the 243 patients included in the present analysis, 208 (85.60%) and 238 (97.94%) resulted seroconverted after the first and the second dose of vaccine, respectively. Only five patients (2.06%) had a negative titer after the second dose. No significant differences in the rate of seroconversion after two vaccine doses were observed in patients as compared with the control group of healthy subjects. Age and anticancer treatment class had an independent impact on the antibody titer after the second dose of vaccination. In a subgroup of 171 patients with available data about the third timepoint, patients receiving immunotherapy with immune checkpoint inhibitors seem to have a higher peak of antibodies soon after the second dose (3 weeks after), but a more pronounced decrease at a late timepoint (3 months after). Conclusions: The systemic immunosuppression characterizing cancer patients did not seem to dramatically affect the humoral response to anti-SARS-CoV-2 mRNA vaccines in our population of patients with solid tumors. Further investigation is needed to dissect the interplay between immunotherapy and longitudinal dynamics of humoral response to mRNA vaccines, as well as to analyze the cellular response to mRNA vaccines in cancer patients