Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [ X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CH3)Cl)]. A Computational Study

A systematic characterization of gas phase binary prenucleation complexes between H2SO4 (SA) and other molecules present in the atmosphere (NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3 F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CH3)Cl) has been carried out using the ωB97X-D/6-311++(2d,2p) method at the DFT level of theory. A relationship between the energy gap of the SA's LUMO and the partner molecule's HOMO, and the increasing number of methyl groups -CH3 in the SA's partner molecule is provided. The binding energies of the bimolecular complexes are found to be related to the electron density in the hydrogen bond critical point, the HOMO-LUMO energy gap, the nature of the hydrogen acceptor atom, and the frequencies shift of acid OH bonds. The results show how the frontier orbital compatibility determines the binding energy and that the properties of SA's OH bond which remains free of interactions are affected by the bimolecular adduct formation.Fil: Sebastianelli, Paolo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; ArgentinaFil: Cometto, Pablo Marcelo. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentin

Agregados moleculares de pre-nucleación en la atmósfera

Tesis (Doctor en Física)--Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación, 2020.Los mecanismos de formación de partículas atmosféricas desde la fase gaseosa todavía no han sido descriptos de forma satisfactoria. Dado el tamaño mínimo que los distingue y la consecuente inaccesibilidad experimental, los agregados de pocas moléculas, que anteceden a los procesos de nucleación y crecimiento, vienen principalmente estudiados desde el punto de vista teórico computacional. Sobre la base de los resultados obtenidos en la primera fase de estudio se ha creado un método de investigación fundamentado en el estudio de los orbitales de frontera HOMO (Highest Occupied Molecular Orbital) y LUMO (Lowest Unoccupied Molecular Orbital) inter e intramoleculares, llamado método DOHL (proveniente de los términos Delta-Orbital-HOMOLUMO). Finalmente se ha aplicado el método ideado a los agregados moleculares formados por sólo moléculas de agua (H2O)n con n < 6.The formation mechanisms of atmospheric molecular clusters, from the gas phase, are still an open field of investigation. In fact, these processes are principally characterized by computational simulations since their minimum size prevent any experimental measure to be carried out. In this computational context, however, a lack of a systematized process of result analysis has been registered. Based on this evidence, a new research method was developed. The method has been called DOHL (Delta Orbital HOMO LUMO) as it is based on two of the Molecular Orbitals that the systems have: the HOMO (Highest Occupied Molecular Orbital) and the LUMO (Lowest Unoccupied Molecular Orbital). Due to the scientific importance of water clusters, a small group of them was studied: (H2O)n with n < 6.Fil: Sebastianelli, Paolo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina

Using Multi-Temporal Sentinel-1 and Sentinel-2 data for water bodies mapping

Climate change is intensifying extreme weather events, causing both water scarcity and severe rainfall unpredictability, and posing threats to sustainable development, biodiversity, and access to water and sanitation. This paper aims to provide valuable insights for comprehensive water resource monitoring under diverse meteorological conditions. An extension of the SEN2DWATER dataset is proposed to enhance its capabilities for water basin segmentation. Through the integration of temporally and spatially aligned radar information from Sentinel-1 data with the existing multispectral Sentinel-2 data, a novel multisource and multitemporal dataset is generated. Benchmarking the enhanced dataset involves the application of indices such as the Soil Water Index (SWI) and Normalized Difference Water Index (NDWI), along with an unsupervised Machine Learning (ML) classifier (k-means clustering). Promising results are obtained and potential future developments and applications arising from this research are also explored

Frequencies of genetic polymorphisms related to triptans metabolism in chronic migraine

Chronic migraine (CM) prevalence ranges around 1-5%. Most of these patients usually treat their acute attacks with triptans, whose efficacy is extremely variable. A genetic basis for migraine is evident and many susceptibility genes have been described, as well as gene polymorphisms possibly implied in therapy response. Several factors could be involved in the evolution of episodic migraine into a chronic form, such as natural history, psychiatric comorbidity, and the individual's response to therapy. During a study aimed at detecting connections between genotype and response to triptans administration, we characterized a CM population for polymorphisms in the genes coding for monoamine oxidase A, g-protein beta 3 and the cytochromes CYP3A4 and CYP1A2. Alleles and genotypes distributions were compared with known frequencies of healthy Caucasian populations. A significant association with CM was found for the long allele of monoamine oxidase A 30 bp VNTR and CYP1A2*1F variant. Such genomic analysis is part of an integrated platform able to evaluate different levels of metabolic pathways of drugs in CM and their influence in the chronicization process

Study of copper content distribution through the thermochemical conversion chain of vine pruning biomass

Viticulture is mostly affected by a continuous use of copper-based fungicides to contrast fungal diseases. This treatment, used in both traditional and organic cultures, results in a considerable accumulation of Cu in the top soil, then into plants and soil biota. Furthermore, Copper tends to migrate into air, water and soil ecosystem, posing serious threats to the environment and human health because of its toxicity. At the same time, vineyard pruning represent a valiant woody biomass source for renewable energy production through gasification, the thermochemical process where carbonaceous material is converted into a gaseous flammable fuel called syngas. Currently, one of the important challenges for bioenergy production through gasification is the management of heavy metal-contaminated biomasses used as fuel. This study is aimed to investigate the distribution of copper through thermochemical conversion chain of wood grape, from biomass to electrical and thermal energy production. Starting to the amount of Cu based fertilizers applied to traditional and organic viticulture, the heavy metal residues have been checked and analyzed into ashes biomass derived, into gas emissions coming out from PP20 gasifier and into biochar as gasification process by-product. Inductively coupled plasma mass spectrometry (ICP-MS), and X-ray Fluorescence spectroscopy (XRF) methods have been performed in order to quantify the amount of residual Copper into the different tested arrays. The assessment of Cu persistence along the thermochemical treatment chain of grape biomass is provided. © 2019 ETA-Florence Renewable Energies

Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H₂SO₄ + X, [ X = NH₃, (CH₃)NH₂, (CH₃)₂NH, (CH₃)₃N, H₂O, (CH₃)OH, (CH₃)₂O, HF, CH₃F, PH₃, (CH₃)PH₂, (CH₃)₂PH, (CH₃)₃P, H₂S, (CH₃)SH, (CH₃)₂S, HCl, (CH₃)Cl)]. A Computational Study

A systematic characterization of gas phase binary prenucleation complexes between H₂SO₄ (SA) and other molecules present in the atmosphere (NH₃, (CH₃)­NH₂, (CH₃)₂NH, (CH₃)₃N, H₂O, (CH₃)­OH, (CH₃)₂O, HF, CH₃ F, PH₃, (CH₃)­PH₂, (CH₃)₂PH, (CH₃)₃P, H₂S, (CH₃)­SH, (CH₃)₂S, HCl, (CH₃)­Cl) has been carried out using the ωB97X-D/6-311++(2d,2p) method at the DFT level of theory. A relationship between the energy gap of the SA’s LUMO and the partner molecule’s HOMO, and the increasing number of methyl groups −CH₃ in the SA’s partner molecule is provided. The binding energies of the bimolecular complexes are found to be related to the electron density in the hydrogen bond critical point, the HOMO–LUMO energy gap, the nature of the hydrogen acceptor atom, and the frequencies shift of acid OH bonds. The results show how the frontier orbital compatibility determines the binding energy and that the properties of SA’s OH bond which remains free of interactions are affected by the bimolecular adduct formation

New Insight on Medieval Painting in Sicily: The Virgin <i>Hodegetria</i> Panel in Monreale Cathedral (Palermo, Italy)

The Virgin Hodegetria, located in the Cathedral of Santa Maria Nuova in Monreale, near Palermo (Italy), probably dating the first half of the 13th century, is one of the earliest examples of medieval panel painting in Sicily. A diagnostic campaign was carried out on the panel aiming to identify the constituting materials and the executive technique, as well as to assess the state of conservation for supporting the methodological choice of the restoration intervention. Both non-invasive (X-ray radiography, digital microscope, multispectral imaging, ED-X-ray fluorescence) and micro-invasive (polarised light microscopy, ESEM-EDX, ATR-FTIR spectroscopy and micro-Raman spectroscopy) analyses were performed. According to the results, the executive technique followed the 13th–14th-century Italian painting tradition. A complex structure was applied on the wooden support, consisting of a double layer of canvas and several ground layers of gypsum and glue-based binder. The underdrawing was made by a brush using carbonaceous black pigment. The original palette includes red ochre, red lead, azurite, carbon black and bone black. During the several restorations, mercury-based red, indigo, smalt blue, orpiment and synthetic mars were used. The original silver leaf of the frame was covered with red tin-based lake and subsequently regilded with gold leaf. Proteinaceous and oil binders were also detected

Repetitive transcranial magnetic stimulation in traumatic brain injury: evidence from animal and human studies

We provide here the first systematic review on the studies dealing with repetitive transcranial magnetic stimulation (rTMS) for traumatic brain injury (TBI) in animals and humans. Several experimental studies in animal models have explored with promising results the use of rTMS to enhance neuroprotection and recovery after TBI. However, there are surprisingly few studies that have obtained substantial evidence regarding effects of rTMS in humans with TBI, many of them are case reports investigating the heterogeneous conditions linked to TBI. The most studies have investigated the effects of rTMS in subjects with post-traumatic depression and variable effects have been observed. rTMS has been proposed as an experimental approach for the treatment of disorders of consciousness (DOC), but in subjects with TBI therapeutic effects on DOC have also been variously documented. Beneficial effects have been reported in subjects with cognitive/emotional disturbances and auditory dysfunction (tinnitus and hallucinations), although the results are somewhat conflicting. rTMS applied over the left prefrontal cortex may relieve, at least transiently, post-traumatic headache. Isolated rTMS studies have been performed in TBI patients with motor impairment, chronic dizziness or pain. Especially whether provided in combination, rTMS and neurorehabilitation may be synergistic in the potential to translate experimental findings in the clinical practice. In order to reach definitive conclusions, well-designed randomized controlled studies with larger patient samples, improved design and optimized rTMS setup, are warranted to verify and corroborate the initial promising findings

The use of a novel smartphone app for monitoring male luts treatment during the COVID-19 outbreak

We are still experiencing the consequences from the globalCOVID-19 pandemic [1]. The public health emergency hasresulted in a significant reallocation of health resources,with the consequent reorganization of all clinical activitiesin urological Departments all over the world [2].Within the first weeks of the outbreak, UrologicalDepartments progressively stopped the outpatient visitsfor benign diseases, limiting the access to the hospitalexclusively for life-threatening conditions, emergencysurgery, and oncological diseases [3]. Male LUTS due toBenign Prostatic Hyperplasia (BPH) were considered as anon-urgent deferrable condition; therefore, outpatientvisits were postponed or canceled, even if the bothersomeurinary symptoms had remarkable impact on quality oflife and patient’s capability to comply with the limitationsimposed by the lockdown. As a result, this has led tothe development of new strategies with telemedicineto appear as a pragmatic approach to screen clinicallyrelevant cases and provide adequate treatment andfollow-up [4].GlaxoSmithKlin