Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations

Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum numbers employing shifted explicitly correlated Gaussian functions, which are, in general, not eigenfunctions of the total angular momentum and parity operators. The increased computational cost of numerically projecting the basis functions onto the irreducible representations of the three dimensional rotation-inversion group is the price to pay for the increased flexibility of the basis functions. This increased flexibility allowed us to achieve a substantial improvement for the variational upper bound to the Pauli-allowed ground-state energy of the H$_3^+=\{$p$^+,$p$^+,$p$^+,$e$^-,$e$^-\}$ molecular ion treated as an explicit five-particle system. We compare our pre-Born-Oppenheimer result for this molecular ion with rovibrational results including non-adiabatic corrections.Comment: 29 pages, 3 figures, 4 table

Ab initio simulations of the Ag(111)/Al2O3 interface at intermediate oxygen partial pressures

The relative stability of different realizations of the Ag(111)/Alumina interfaces with varying oxygen partial pressures is investigated by means of ab initio density functional theory (DFT) simulations. Previous theoretical studies of similar systems always involve oversimplified geometries like stoichiometric Al-terminated, Al-rich, or O-terminated alumina interfaces. Such framework cannot explain the experimental behavior observed at intermediate oxygen partial pressure. Our approach, instead, suggests that the oxygen at the interface can play an important role at intermediate concentrations, leading to a more realistic interpretation of the experimental dat

Intentional and automatic measures of specific-category effect in the semantic impairment of patients with Alzheimer's disease

The breakdown of semantic knowledge relative to living and non-living categories was studied in patients with Alzheimer's disease (AD). The same living and non-living items were used in a semantic battery and in a semantic priming paradigm exploring automatic access to the semantic system. Although AD patients showed a semantic deficit on the intentional semantic battery, they demonstrated normal semantic facilitation on the priming task. In the AD group as a whole, the semantic impairment did not preferentially affect the living category either in the intentional or automatic condition. Instead, a prevalent deficit for the living category was found in three AD patients (14% of the group) on the intentional semantic tasks, but not on the automatic one. These findings support the view that the category effect may not be a generalised phenomenon in AD but may be restricted to a limited number of patients. The intentional/automatic dissociation of the semantic breakdown demonstrated by AD patients is discussed in relation to different theories regarding the organisation of semantic memory

Assessment of the hyperspectral data analysis as a tool to diagnose xylella fastidiosa in the asymptomatic leaves of olive plants

Xylella fastidiosa is a bacterial pathogen affecting many plant species worldwide. Recently, the subspecies pauca (Xfp) has been reported as the causal agent of a devastating disease on olive trees in the Salento area (Apulia region, southeastern Italy), where centenarian and millenarian plants constitute a great agronomic, economic, and landscape trait, as well as an important cultural heritage. It is, therefore, important to develop diagnostic tools able to detect the disease early, even when infected plants are still asymptomatic, to reduce the infection risk for the surrounding plants. The reference analysis is the quantitative real time-Polymerase-Chain-Reaction (qPCR) of the bacterial DNA. The aim of this work was to assess whether the analysis of hyperspectral data, using different statistical methods, was able to select with sufficient accuracy, which plants to analyze with PCR, to save time and economic resources. The study area was selected in the Municipality of Oria (Brindisi). Partial Least Square Regression (PLSR) and Canonical Discriminant Analysis (CDA) indicated that the most important bands were those related to the chlorophyll function, water, lignin content, as can also be seen from the wilting symptoms in Xfp-infected plants. The confusion matrix of CDA showed an overall accuracy of 0.67, but with a better capability to discriminate the infected plants. Finally, an unsupervised classification, using only spectral data, was able to discriminate the infected plants at a very early stage of infection. Then, in phase of testing qPCR should be performed only on the plants predicted as infected from hyperspectral data, thus, saving time and financial resources

Radiotherapy and palliative care outpatient clinic: a new healthcare integrated model in Italy

Background On the basis of substantial evidence demonstrate that palliative care combined with standard care improves patient, caregiver, and society outcomes, we have developed a new healthcare model called radiotherapy and palliative care (RaP) outpatient clinic were a radiation oncologist and a palliative care physician make a joint evaluation of advanced cancer patients. Methods We performed a monocentric observational cohort study on advanced cancer patients referred for evaluation at the RaP outpatient clinic. Measures of quality of care were carried out. Results Between April 2016 and April 2018, 287 joint evaluations were performed and 260 patients were evaluated. The primary tumor was lung in 31.9% of cases. One hundred fifty (52.3%) evaluations resulted in an indication for palliative radiotherapy treatment. In 57.6% of cases was used a single dose fraction of radiotherapy (8 Gy). All the irradiated cohort completed the palliative radiotherapy treatment. An 8% of irradiated patients received the palliative radiotherapy treatment in the last 30 days of life. A total of 80% of RaP patients received palliative care assistance until the end of life. Conclusion At the first descriptive analysis, the radiotherapy and palliative care model seem to respond to the need of multidisciplinary approach in order to obtain an improvement on quality of care for advanced cancer patients

A geostatistical fusion approach using UAV data for probabilistic estimation of Xylella fastidiosa subsp. pauca infection in olive trees

Xylella fastidiosa is one of the most destructive plant pathogenic bacteria worldwide, affecting more than 500 plant species. In Apulia region (southeastern Italy), X. fastidiosa subsp. pauca (Xfp) is responsible for a severe disease, the olive quick decline syndrome (OQDS), spreading epidemically and with dramatic impact on the agriculture, the landscape, the tourism, and the cultural heritage of this region. An early detection of the infected plants would hinder the rapid spread of the disease. The main objective of this paper was to define a geostatistical approach of data fusion, which combines remote (radiometric), and proximal (geophysical) sensor data and visual inspections with plant diagnostic tests, to provide probabilistic maps of Xfp infection risk. The study site was an olive grove located at Oria (province of Brindisi, Italy), where at the time of monitoring (September 2017) only few plants showed initial symptoms of the disease. The measurements included: 1) acquisitions of reflected electromagnetic radiation with UAV (Unmanned Aerial Vehicle) equipped with a multi-spectral camera; 2) geophysical surveys on the trunks of 49 plants with Ground Penetrating Radar (GPR); 3) disease severity rating, by visual inspection of the proportion of canopy with symptoms; 4) qPCR (real time-quantitative Polymerase Chain Reaction) data from tests on 61 plants. The data were submitted to a set of processing techniques to define a “data fusion” procedure, based on non-parametric multivariate geostatistics. The approach allowed marking those areas where the risk of infection was higher, and identifying the possible infection entry routes into the field. The probability map of infection risk could be used as an effective tool for a preventive action and for a better organization of the monitoring plans

The embryonic trunk neural crest microenvironment regulates the plasticity and invasion of human neuroblastoma via TrkB signaling

Mistakes in trunk neural crest (NC) cell migration may lead to birth defects of the sympathetic nervous system (SNS) and neuroblastoma (NB) cancer. Receptor tyrosine kinase B (TrkB) and its ligand BDNF critically regulate NC cell migration during normal SNS development and elevated expression of TrkB is correlated with high-risk NB patients. However, in the absence of a model with in vivo interrogation of human NB cell and gene expression dynamics, the mechanistic role of TrkB in NB disease progression remains unclear. Here, we study the functional relationship between TrkB, cell invasion and plasticity of human NB cells by taking advantage of our validated in vivo chick embryo transplant model. We find that LAN5 (high TrkB) and SHSY5Y (moderate TrkB) human NB cells aggressively invade host embryos and populate typical NC targets, however loss of TrkB function significantly reduces cell invasion. In contrast, NB1643 (low TrkB) cells remain near the transplant site, but over-expression of TrkB leads to significant cell invasion. Invasive NB cells show enhanced expression of genes indicative of the most invasive host NC cells. In contrast, transplanted human NB cells down-regulate known NB tumor initiating and stem cell markers. Human NB cells that remain within the dorsal neural tube transplant also show enhanced expression of cell differentiation genes, resulting in an improved disease outcome as predicted by a computational algorithm. These in vivo data support TrkB as an important biomarker and target to control NB aggressiveness and identify the chick embryonic trunk neural crest microenvironment as a source of signals to drive NB to a less aggressive state, likely acting at the dorsal neural tube

Monitoring the Final Orbital Decay and the Re-Entry of Tiangong-1 with the Italian SST Ground Sensor Network

The uncontrolled re-entry of spacecraft and upper stages is quite common, occurring nearly every week. Among them, intact objects having a mass greater than five metric tons re-enter, on average, 1-2 times per year. Therefore, the re-entry of the first Chinese Space Station, Tiangong-1, was far from unusual, but attracted anyway a great worldwide attention and some concerns. For these reasons, the Italian component of the European SST (Space Surveillance and Tracking) consortium took this opportunity for carrying out a national exercise. According to Chinese official sources, the ground control of Tiangong-1 was lost in March 2016, precluding the planned de-orbiting in the South Pacific Ocean Unpopulated Area (SPOUA). Tiangong-1 consisted of a cylindrical section, 10:5m in length and 3:4m in (maximum) diameter, with two rectangular solar panels of 3m x 7m. The mass was estimated to be around 7500kg. The Italian network of sensors activated for the campaign included mono-static and bi-static radars, optical telescopes, a laser ranging station and a network of all-sky cameras, originally deployed for the observation of fireballs and bolides. In addition to providing complementary information, concerning the orbit, the attitude and the photometry of Tiangong-1, this quite heterogeneous collection of national assets provided also the occasion for testing, in an operational environment, the Italian sensor tasking preparedness and the data acquisition, exchange and processing capabilities within the European SST consortium. In this respect, it is important to remember that in 2014 the European Commission, well aware of the topic criticality, took the commitment to implement a European network of sensors for surveillance and tracking of objects in Earth's orbit by starting a dedicated SST support framework program. Italy, France, Germany, Spain and UK joined it and constituted, together with SatCent, the front desk for SST services, the EUSST Consortium. In this paper, a description of the Tiangong-1 monitoring activities and of the main observations results obtained by the Italian sensor network are reported. Attention is also devoted to the coordination aspects of several Italian entities (military, civil and research organizations) that worked together. Finally, a description of the re-entry prediction and alert procedure for the national civil protection authorities is presented