Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole

A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited Hartley band. In this situation neither the electrons nor the nuclei are in a stationary state. The multiconfiguration time dependent Hartree method was used to solve the coupled nuclear quantum dynamics in the framework of the adiabatic separation of the time-dependent Schr\"odinger equation. The resulting wave packet shows an oscillation of the electron density between the two chemical bonds. As a first step for probing the electronic motion we computed the time-dependent molecular dipole and the Dyson orbitals. The latter play an important role in the explanation of the photoelectron angular distribution. Calculations of the Dyson orbitals are presented both for the time-independent as well as the time-dependent situations. We limited our description of the electronic motion to the Franck-Condon region only due to the localization of the nuclear wave packets around this point during the first 5-6 fs

Unboosted fosamprenavir is associated with low drug exposure in HIV-infected patients with mild-moderate liver impairment resulting from HCV-related cirrhosis--authors' response

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Acceleration with Self-Injection for an All-Optical Radiation Source at LNF

We discuss a new compact gamma-ray source aiming at high spectral density, up to two orders of magnitude higher than currently available bremsstrahlung sources, and conceptually similar to Compton Sources based on conventional linear accelerators. This new source exploits electron bunches from laser-driven electron acceleration in the so-called self-injection scheme and uses a counter-propagating laser pulse to obtain X and gamma-ray emission via Thomson/Compton scattering. The proposed experimental configuration inherently provides a unique test-bed for studies of fundamental open issues of electrodynamics. In view of this, a preliminary discussion of recent results on self-injection with the FLAME laser is also given.Comment: 8 pages, 10 figures, 44 references - Channeling 2012 conferenc

Teachers’ stress experiences during COVID-19-related emergency remote teaching: Results from an exploratory study

The study provides a portrait of teachers’ stress experience in the face of the needed introduction of information systems (IS) during COVID-19-related emergency remote teaching. Researchers contacted the headmasters at several Italian schools, who choose teacher’s representatives. The latters shared the online questionnaire among colleagues; the teachers voluntarily decided to participate. The cross-sectional study involved 237 Italian teachers (81.5% female; Mage = 50.20; SDage = 8.87). This survey wanted to detect information systems-related distress and eustress on the job, and technostress creators and inhibitors. Descriptive statistics, correlational analyses, and a multiple regression model using structural equation modeling were run. As according to the model, IS-related distress and eustress on the job were the dependent variables, technostress creators and inhibitors the independent ones, and respondents’ gender and age the control ones. Both technostress creators and inhibitors showed significant relationships with IS-related distress and eustress. Technostress creators showed a positive relationship with IS-related distress and a negative one with IS-related eustress; conversely, technostress inhibitors showed an opposite pattern of relationships. Only technostress creators significantly associate to both age and gender in the model, suggesting that older, female teachers tended to experience more technostress creators. Due to the increases in remote work, the awareness of IS-related stress experiences represents a key factor to evaluate work-related risks and prevent stress-related problems. The results from this study suggest that using technologies can represent both a threat to one’s well-being, highlighting the need to provide adequate trainings and support, but also a resource for personal enrichment

Spin-dependent direct gap emission in tensile-strained Ge films on Si substrates

The circular polarization of direct gap emission of Ge is studied in optically-excited tensile-strained Ge-on-Si heterostructures as a function of doping and temperature. Owing to the spin-dependent optical selection rules, the radiative recombinations involving strain-split light (cG-LH) and heavy hole (cG-HH) bands are unambiguously resolved. The fundamental cG-LH transition is found to have a low temperature circular polarization degree of about 85% despite an off-resonance excitation of more than 300 meV. By photoluminescence (PL) measurements and tight binding calculations we show that this exceptionally high value is due to the peculiar energy dependence of the optically-induced electron spin population. Finally, our observation of the direct gap doublet clarifies that the light hole contribution, previously considered to be negligible, can dominate the room temperature PL even at low tensile strain values of about 0.2%

Stereoselective synthesis of whisky lactone isomers catalyzed by bacteria in the genus Rhodococcus

Whisky lactone is a naturally occurring fragrance compound in oak wood and is widely used as a sensory additive in food products. However, safe and efficient methods for the production of its individual enantiomers for applications in the food industry are lacking. The aim of this study was to develop an efficient and highly stereoselective process for the synthesis of individual enanti omeric forms of whisky lactones. The proposed three-step method involves (1) column chromatography separation of a diastereo isomeric mixture of whisky lactone, (2) chemical reduction of cis-and trans -whisky lactones to corresponding syn-and anti -diols, and (3) microbial oxidation of racemic diols to individual enantiomers of whisky lactone. Among various bacteria in the genera Dietzia , Gordonia , Micrococcus , Rhodococcus, and Streptomyces , R. erythropolis DSM44534 and R. erythropolis PCM2150 effectively oxidized anti-and syn -3-methyl-octane-1,4-diols (1a-b) to corresponding enantiomerically pure cis-and trans -whisky lactones, indicating high alcohol dehydrogenase activity. Bio-oxidation catalyzed by whole cells of these strains yielded enantiom erically pure isomers of trans -(+)-(4S ,5R ) (2a), trans -(-)-(4R ,5S ) (2b), and cis -(+)-(4R ,5R ) (2d) whisky lactones. The optical density of bacterial cultures and the impact of the use of acetone powders as catalysts on the course of the reaction were also evaluated. Finally, the application of R. erythropolis DSM44534 in the form of an acetone powder generated the enantiom erically enriched cis -(-)-(4S ,5S )- isomer (2c) from the corresponding syn -diol (1b). The newly developed method provides an improved approach for the synthesis of chiral whisky lactones

One-pot multi-enzymatic synthesis of the four stereoisomers of 4-methylheptan-3-ol

The use of pheromones in the integrated pest management of insects is currently considered a sustainable and environmentally benign alternative to hazardous insecticides. 4-Methylheptan-3-ol is an interesting example of an insect pheromone, because its stereoisomers are active towards different species. All four possible stereoisomers of this compd. were prepd. from 4-methylhept-4-en-3-one by a one-pot procedure in which the two stereogenic centers were created during two sequential redns. catalyzed by an ene-reductase (ER) and an alc. dehydrogenase (ADH), resp

An evidence-based multidisciplinary approach focused at creating algorithms for targeted therapy of bsis, cutis, and ciais caused by enterobacterales in critically ill adult patients

Prompt implementation of appropriate targeted antibiotic therapy represents a valuable approach in improving clinical and ecological outcome in critically septic patients. This multidisciplinary opinion article focused at developing evidence-based algorithms for targeted antibiotic therapy of bloodstream (BSIs), complicated urinary tract (cUTIs), and complicated intrabdominal infections (cIAIs) caused by Enterobacterales. The aim was to provide a guidance for intensive care physicians either in appropriately placing novel antibiotics or in considering strategies for sparing the broadest-spectrum antibiotics. A multidisciplinary team of experts (one intensive care physician, one infectious disease consultant, one clinical microbiologist and one MD clinical pharmacologist), performed several rounds of assessment to reach agreement in developing six different algorithms according to the susceptibility pattern (one each for multi-susceptible, extended-spectrum beta-lactamase-producing, AmpC beta-lactamase-producing, Klebsiella pneumoniae carba-penemase (KPC)-producing, OXA-48-producing, and Metallo-beta-lactamase (MBL)-produ-cing Enterobacterales). Whenever multiple therapeutic options were feasible, a hierarchical scale was established. Recommendations on antibiotic dosing optimization were also pro-vided. In order to retrieve evidence-based support for the therapeutic choices proposed in the algorithms, a comprehensive literature search was performed by a researcher on PubMed-MEDLINE from inception until March 2021. Quality and strength of evidence was established according to a hierarchical scale of the study design. Only articles published in English were included. It is expected that these algorithms, by allowing prompt revision of antibiotic regimens whenever feasible, appropriate place in therapy of novel beta-lactams, implementation of strategies for sparing the broadest-spectrum antibiotics, and pharmacoki-netic/pharmacodynamic optimization of antibiotic dosing regimens, may be helpful either in improving clinical outcome or in containing the spread of antimicrobial resistance

Does degradation from selective logging and illegal activities differently impact forest resources? A case study in Ghana

Degradation, a reduction of the ecosystem’s capacity to supply goods and services, is widespread in tropical forests and mainly caused by human disturbance. To maintain the full range of forest ecosystem services and support the development of effective conservation policies, we must understand the overall impact of degradation on different forest resources. This research investigates the response to disturbance of forest structure using several indicators: soil carbon content, arboreal richness and biodiversity, functional composition (guild and wood density), and productivity. We drew upon large field and remote sensing datasets from different forest types in Ghana, characterized by varied protection status, to investigate impacts of selective logging, and of illegal land use and resources extraction, which are the main disturbance causes in West Africa. Results indicate that functional composition and the overall number of species are less affected by degradation, while forest structure, soil carbon content and species abundance are seriously impacted, with resources distribution reflecting the protection level of the areas. Remote sensing analysis showed an increase in productivity in the last three decades, with higher resiliency to change in drier forest types, and stronger productivity correlation with solar radiation in the short dry season. The study region is affected by growing anthropogenic pressure on natural resources and by an increased climate variability: possible interactions of disturbance with climate are also discussed, together with the urgency to reduce degradation in order to preserve the full range of ecosystem functions