Publications by authors named "Pascale F"

Objectives: This study aims to create a vision of the future hospital to help healthcare leaders understand how changes in society and the healthcare system, compounded by climate change, could affect future hospital estate.

Study Design: The study is part of a larger project based on participatory backcasting aimed at providing integrated strategies for transitioning to a zero-carbon future and adapting to existing climate change through improved asset management.

Methods: The data presented in this paper were collected during a full-day workshop to construct the vision of the future hospital in 2050.

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Article Synopsis
  • Researchers have created a new ex vivo model using lung transplant methods to study how SARS-CoV-2 infects human lungs, addressing limitations of animal models and lab systems.
  • The study used single-cell RNA sequencing to determine that the virus primarily targets alveolar macrophages (AMs) and monocyte-derived macrophages (MoMacs), with MoMacs showing a stronger inflammatory response.
  • Findings indicate that the Wuhan strain of SARS-CoV-2 is more effective than the D614G variant, and understanding how the virus interacts with lung macrophages could inform prevention strategies.
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The orbital ordering (OO) resulting from the partial occupancy of the subshell of the transition metals in KBF (B = Sc, Ti, Ffe, Co) perovskites, and the many possible patterns arising from the coupling between the B sites, have been investigated at the quantum mechanical level ( Gaussian type basis set, B3LYP hybrid functional) in a 40 atoms supercell. The numerous patterns are distributed into 162 classes of equivalent configurations. For each fluoroperovskite, one representative per class has been calculated.

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lung perfusion (EVLP) has extended the number of transplantable lungs by reconditioning marginal organs. However, EVLP is performed at 37°C without homeostatic regulation leading to metabolic wastes' accumulation in the perfusate and, as a corrective measure, the costly perfusate is repeatedly replaced during the standard of care procedure. As an interesting alternative, a hemodialyzer could be placed on the EVLP circuit, which was previously shown to rebalance the perfusate composition and to maintain lung function and viability without appearing to impact the global gene expression in the lung.

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This paper reports the energies and charge and spin distributions of the low-lying excited states in singlet and triplet N2V defects in diamond from direct Δ-SCF calculations based on Gaussian orbitals within the B3LYP, PBE0, and HSE06 functionals. They assign the observed absorption at 2.463 eV, first reported by Davies et al.

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The KScF perovskite has been used as a model for investigating the relative importance of the Jahn-Teller (JT) lift of degeneracy, the ScF octahedra rotation (OR), and the quadrupole-quadrupole interaction linked to different occupancy of the Sc t subshell in various sites of the unit cell (orbital ordering, OO). The group-subgroup sequence , , , and , supplemented by and , has been explored by using an Gaussian type basis set, hybrid functionals, and the CRYSTAL17 code. The JT lift of degeneracy provides a stabilization about 5 times larger than the sum of the OO and OR effects.

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The LaTiO perovskite (where Ti is in a d1 state) is investigated by using an all electron Gaussian basis and many functionals, ranging from pure GGA (PBE), to hybrids (full range, B3LYP and PBE0, and range separated, HSE06) to Hartree Fock. Recently, Varignon et al. (Phys.

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Introduction: Lung transplantation often results in primary and/or chronic dysfunctions that are related to early perioperative innate allo-responses where myeloid subsets play a major role. Corticosteroids are administered upon surgery as a standard-of-care but their action on the different myeloid cell subsets in that context is not known.

Methods: To address this issue, we used a cross-circulatory platform perfusing an extracorporeal lung coupled to cell mapping in the pig model, that enabled us to study the recruited cells in the allogeneic lung over 10 hours.

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The discovery of molecular catalysts for the CO reduction reaction (CO RR) in the presence of water, which are both effective and selective towards the generation of carbon-based products, is a critical task. Herein we report the catalytic activity towards the CO RR in acetonitrile/water mixtures by a cobalt complex and its iron analog both featuring the same redox-active ligand and an unusual seven-coordination environment. Bulk electrolysis experiments show that the cobalt complex mainly yields formate (52 % selectivity at an applied potential of -2.

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  • Research in marine microbial communities is expanding, but inconsistencies in seawater sampling methods make comparisons difficult among studies.
  • The EuroMarine Open Science Exploration initiative (EMOSE) was developed to standardize research by sampling seawater from a single location in the NW Mediterranean Sea, testing various processing approaches.
  • Findings indicate that while the volume of seawater filtered doesn't significantly impact microbial diversity, differences exist based on size fractions and filter types; thus, merging data from studies with differing methodologies should be approached with caution.
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  • Lung transplantation is the only cure for severe chronic lung diseases but has a 50% survival rate after 5 years, partly due to immune responses.
  • Researchers developed a cross-circulatory platform in pigs to study how immune cells are recruited and activated in donor lungs, finding that myeloid cells were the main responders.
  • The model allows for easy tracking of immune reactions in real-time, which could help in developing better therapies to improve lung transplant outcomes.
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MOSE is a system of mobile gates engineered to temporarily isolate the Venice Lagoon from the Adriatic Sea and to protect the city from flooding during extreme high tides. Within the framework of the Venezia2021 program, we conducted two experiments in July 2019 (over 48 h) and October 2020 (over 28 h) by means of 18 mesocosms, in order to simulate the structural alterations that microphytobenthos (MPB) assemblages might encounter when the MOSE system is operational. The reduced hydrodynamics inside the mesocosms favored the deposition of organic matter and the sinking of cells from the water column towards the sediment.

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The relative stability of various phases of five AVF compounds (A = Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) 3̄ (221) prototype structure, with five atoms (one formula unit) in the primitive cell. To the authors' knowledge, only three of these compounds have been investigated experimentally (Na, K and Rb), and they are reported as being cubic. The picture emerging from the present simulation is quite different: CsVF and RbVF are dynamically stable in the cubic structure, KVF is tetragonal, with space group (SG) 4/ (no.

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Using first-principles calculations, we have studied the structural and electronic properties of ZrOX (X = S, Se, and Te) monolayers and their van der Waals heterostructures in the tetragonal structure. Our results show that these monolayers are dynamically stable and are semiconductors with electronic bandgaps ranging from 1.98 to 3.

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The occupancy of the d shell in KFeF3 is t2g4eg2, with five α and one β electrons. The Jahn-Teller lift of degeneracy in the t2g sub-shell produces a tetragonal relaxation of the unit cell (4.09 vs.

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The ferromagnetic and antiferromagnetic wave functions of the KMnF perovskite have been evaluated quantum-mechanically by using an all electron approach and, for comparison, pseudopotentials on the transition metal and the fluorine ions. It is shown that the different number of α and β electrons in the d shell of Mn perturbs the inner shells, with shifts between the α and β eigenvalues that can be as large as 6 eV for the 3s level, and is far from negligible also for the 2s and 2p states. The valence electrons of F are polarized by the majority spin electrons of Mn, and in turn, spin polarize their 1s electrons.

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Article Synopsis
  • - The COVID-19 pandemic highlighted the importance of making healthcare systems more resilient, leading to significant changes in hospital designs to enhance infection control and prevention measures.
  • - This research utilized qualitative methods, including literature reviews and expert interviews in Italy, to identify new needs and actions for hospital buildings that could be implemented long-term to improve resilience against pandemics.
  • - Key findings suggest necessary modifications include structural changes (like filter zones), technological upgrades (such as increased medical capacity), and operational strategies (like infection risk assessments), all aimed at improving hospital adaptability for future healthcare crises.
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The rabbit VX2 is a large animal model of cancer used for decades by interventional radiologists to demonstrate the efficacy of various locoregional treatments against liver tumors. What do we know about this tumor in the new era of targeted therapy and immune-oncology? The present paper describes the current knowledge on the clinics, biology, histopathology, and tumor microenvironment of VX2 based on a literature review of 741 publications in the liver and in other organs. It reveals the resemblance with human cancer (anatomy, vascularity, angiogenic profile, drug sensitivity, immune microenvironment), the differences (etiology, growth rate, histology), and the questions still poorly explored (serum and tissue biomarkers, genomic alterations, immune checkpoint inhibitors efficacy).

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In many recent papers devoted to first row transition metal fluorides and oxides, not much attention is devoted to the spin density, a crucial quantity for the determination of the superexchange mechanism, and then for the ferro-antiferromagnetic energy difference. Usually, only the eigenvalues of the system are represented, in the form of band structures or, more frequently, of density of states (DOS). When discussing the orbital ordering and the Jahn-Teller effect, simple schemes with cubes and lobes are used to illustrate the shape of the d occupancy.

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The relative stability Δof the cubic3¯(C), of the two tetragonal4m(T1) and4m(T2), and of the orthorhombic(O) phases of KVFhas been computed both for the ferromagnetic (FM) and antiferromagnetic (AFM) solutions, by using the B3LYP full range hybrid functional and the Hartree-Fock (HF) Hamiltonian, an all-electron Gaussian type basis set and the CRYSTAL code. The stabilization of the T2 phase with respect to the C one (152Ha for B3LYP, 180Ha for HF, per 2 formula units) is due to the rotation of the VFoctahedra with respect to theaxis, by 4.1-4.

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Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of theory and/or to apply highly expensive computational methods. Indeed, starting from a production molecular dynamics trajectory, this method can estimate properties at one or more target levels of theory from only a small number of additional fixed-geometry calculations, which are used to train a machine learning model. However, as MLPT is based on thermodynamic perturbation theory (TPT), inaccuracies might arise when the starting point trajectory samples a configurational space which has a small overlap with that of the target approximations of interest.

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Many space groups are proposed in the literature for the KMnF perovskite (see, for example, Knight , , 2020, , 155935), ranging from cubic (C) (3̄) to tetragonal (T) ( or 4/) down to orthorhombic (O) (). The relative stability Δ of these phases, both ferromagnetic (FM) and antiferromagnetic (AFM), has been investigated quantum mechanically by using both the B3LYP hybrid functional and the Hartree-Fock Hamiltonian, an all-electron Gaussian type basis set and the CRYSTAL code. The O phase is slightly more stable than the T phase which in turn is more stable than the C phase, in agreement with experimental evidence.

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When different proposals exist (or can reasonably be formulated) for the size of the unit cell (in terms of number of atoms) and space group of crystalline compounds, a strategy for exploring with simulation methods the various cases and for investigating their relative stability must be defined. The optimization schemes of periodic quantum mechanical codes work in fact at fixed space group and number of atoms per unit cell, so that only the fractional coordinates of the atoms and the lattice parameters are optimized. A strategy is here presented, based on four standard tools, used synergistically and in sequence: (1) the optimization of inner coordinates and unit cell parameters; (2) the calculation of the vibrational frequencies not only at , but also at a set of points (in the example presented here they are eight, generated by a shrinking factor 2), looking for possible negative wavenumbers.

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The ferromagnetic and antiferromagnetic wavefunctions of four KMF(M = Mn, Fe, Co and Ni) perovskites have been obtained quantum-mechanically with the CRYSTAL code, by using the Hartree-Fock (HF) Hamiltonian and three flavours of DFT (PBE, B3LYP and PBE0) and anGaussian type basis set. In the Fe and Co cases, with dand doccupation, the Jahn-Teller distortion of the cubic cell is as large as 0.12 Å.

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The Infrared (IR) and Raman spectra of various defects in silicon, containing both oxygen atoms (in the interstitial position, O) and a vacancy, are computed at the quantum mechanical level by using a periodic supercell approach based on a hybrid functional (B3LYP), an all-electron Gaussian-type basis set, and the Crystal code. The first of these defects is VO: the oxygen atom, twofold coordinated, saturates the unpaired electrons of two of the four carbon atoms on first neighbors of the vacancy. The two remaining unpaired electrons on the first neighbors of the vacancy can combine to give a triplet (S = 1) or a singlet (S = 0) state; both states are investigated for the neutral form of the defect, together with the doublet solution, the ground state of the negatively charged defect.

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