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Abstract Silicon-based two-dimensional (2D) materials have garnered significant attention due to their unique properties and potential applications in electronics, optoelectronics, and other advanced technologies. Here, we present a comprehensive investigation of a novel silicon allotrope, Popsilicene (Pop-Si), derived from the structure of Popgraphene. Using density functional theory and ab initio molecular dynamics simulations, we explore the thermal stability, mechanical and electronic properties, and optical characteristics of Pop-Si. Our results demonstrate that Pop-Si exhibits good thermal stability at 1000 K. Electronic structure calculations reveal that Pop-Si is metallic, with a high density of states at the Fermi level. Furthermore, our analysis of the optical properties indicates that Pop-Si has pronounced UV–Vis optical activity, making it a promising candidate for optoelectronic devices. Mechanical property assessments show that Pop-Si has Young’s modulus ranging from 10 to 92 GPa and a Poisson’s ratio of 0.95. These results combined suggest its potential for practical applications.

This work compares several alternative methods of pressure-driven analysis (PDA) implemented within the code base of the EPANET water distribution system modeling software. The resulting code includes a direct method, the original and a newly modified version of the inverse method currently used by EPANET 2.2, and two recently published methods (the global gradient approach-based PDA and the active set method). The latter four methods solve PDA problems using an inverse flow–pressure relationship, whereas the direct method uses the original relationship. The alternative methods were extensively tested, and their performance was compared over several case study water distribution networks of vastly different sizes and complexities. The results showed that all of the new inverse methods are equally efficient and reliable, whereas the direct method is less reliable by having a higher frequency of failing to converge. HIGHLIGHTS A demand-driven approach and five alternative PDAs were incorporated into EPANET.; The EPANET 2.2 barrier function algorithm was modified to improve convergence, a direct PDA and the inverse global gradient approach-based PDA and ASM approaches were also included.; The code, thoroughly tested on the available water distribution network, cases up to over 150,000 nodes, will be made available for further comparisons.; Results confirm the lack of convergence of the direct approach.;

We report a combined effect of dot confinement, graphene-substrate coupling, spin-orbit interaction and applied magnetic field on particle-hole–like symmetry and valley degeneracy. General conditions to control and manipulate the bound-state solutions are described in terms of external and controllable parameters, such as repulsive and attractive voltages, the magnitude of the graphene-substrate coupling parameter, spin-orbit coupling (SOC) strength, and magnetic field. We find that the confinement potential alone does not lift the valley degeneracy. But it together with either the mass term or magnetic field splits the valley degeneracy. The SOC which couples the real spin of an electron and sublattice pseudospin interacts with magnetic field, leading to multiple splitting of Landau levels. Remarkably, changing the sign of voltage and the SOC, the particle-hole–like symmetry can be either broken or restored, which sheds light on the tunability of valley degeneracy and particle-hole symmetry by external controls. [ABSTRACT FROM AUTHOR]

Context: The transition metal niobium (Nb) has attracted considerable attention from the scientific community due to its intriguing electronic properties and applications in catalysts suitable for chemical reactions. Thus, this work investigates the adsorption of the atmospheric polluting gas carbon monoxide (CO) by the niobium cluster (Nb 4 ), to describe the reactive nature of Nb 4 . This entire study was carried out by applying the Coupled-Cluster method and Density Functional Theory (through the HSE06 functional) and the def2-QZVP plus Def2-TZVP/C auxiliary basis set functions. The results of electronic structure calculations and IR vibrational spectra suggest that both Nb 4 and the Nb 4 -CO clusters can be considered stable. Furthermore, the obtained results also indicate that there is a chemisorption of carbon monoxide by the Nb 4 niobium cluster. This feature can serve as motivation for future theoretical-experimental studies, as it suggests that the Nb 4 cluster may have possible technological applications in automotive catalytic processes., Methods: Initial three-dimensional structures were constructed. Complete optimization of the geometry was performed in coupled cluster and density functional theory methods. From the optimization configuration, it was possible to investigate the stability, chemisorption process, binding energies, charge analysis, molecular orbital energies, and IR vibrational spectra of the systems., Competing Interests: Declarations Conflict of interest The authors declare no competing interests. Ethics approval Not applicable Consent for publication The authors authorize the publication of the manuscript in the Journal of Molecular Modeling., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Abstract: Migrants have accounted for more than 40% of new HIV diagnoses in Europe in 2022. Among the population of asylum seekers currently present in the Trento Province, screening for HIV infection is poorly carried out for various reasons. Here we report our experience about screening for HIV infection in asylum seekers present in that area using rapid self HIV-testing.

Silicon-based two-dimensional (2D) materials have garnered significant attention due to their unique properties and potential applications in electronics, optoelectronics, and other advanced technologies. Here, we present a comprehensive investigation of a novel silicon allotrope, Popsilicene (Pop-Si), derived from the structure of Popgraphene. Using density functional theory and ab initio molecular dynamics simulations, we explore the thermal stability, mechanical and electronic properties, and optical characteristics of Pop-Si. Our results demonstrate that Pop-Si exhibits good thermal stability at 1000 K. Electronic structure calculations reveal that Pop-Si is metallic, with a high density of states at the Fermi level. Furthermore, our analysis of the optical properties indicates that Pop-Si has pronounced UV-Vis optical activity, making it a promising candidate for optoelectronic devices. Mechanical property assessments show that Pop-Si has Young's modulus ranging from 10 to 92 GPa and a Poisson's ratio of 0.95. These results combined suggest its potential for practical applications., (© 2024. The Author(s).)

Exploring therapeutic options is crucial in the ongoing COVID-19 pandemic caused by SARS-CoV-2. Nirmatrelvir, which is a potent inhibitor that targets the SARS-CoV-2 M pro , shows promise as an antiviral treatment. Additionally, Ivermectin, which is a broad-spectrum antiparasitic drug, has demonstrated effectiveness against the virus in laboratory settings. However, its clinical implications are still debated. Using computational methods, such as molecular docking and 100 ns molecular dynamics simulations, we investigated how Nirmatrelvir and Ivermectin interacted with SARS-CoV-2 M pro(A) . Calculations using density functional theory were instrumental in elucidating the behavior of isolated molecules, primarily by analyzing the frontier molecular orbitals. Our analysis revealed distinct binding patterns: Nirmatrelvir formed strong interactions with amino acids, like MET49, MET165, HIS41, HIS163, HIS164, PHE140, CYS145, GLU166, and ASN142, showing stable binding, with a root-mean-square deviation (RMSD) of around 2.0 Å. On the other hand, Ivermectin interacted with THR237, THR239, LEU271, LEU272, and LEU287, displaying an RMSD of 1.87 Å, indicating enduring interactions. Both ligands stabilized M pro(A) , with Ivermectin showing stability and persistent interactions despite forming fewer hydrogen bonds. These findings offer detailed insights into how Nirmatrelvir and Ivermectin bind to the SARS-CoV-2 main protease, providing valuable information for potential therapeutic strategies against COVID-19.

The identification of new biomarkers of ocular diseases is nowadays of outmost importance both for early diagnosis and treatment. Epigenetics is a rapidly growing emerging area of research and its involvement in the pathophysiology of ocular disease and regulatory mechanisms is of undisputable importance for diagnostic purposes. Environmental changes may impact the ocular surface, and the knowledge of induced epigenetic changes might help to elucidate the mechanisms of ocular surface disorders. In this pilot study, we investigated the impact of extensive contact lens (CL) wearing on human corneal epithelium epigenetics. We performed ex vivo analysis of the expression of the miR-320 and miR-423-5p involved in the processes of cellular apoptosis and chronic inflammation. The human corneal epithelium was harvested from healthy patients before the photorefractive keratectomy (PRK). The patients were divided into two age- and sex-matched groups accordingly to CL wearing history with no CL wearers used as a control. The epithelium was stored frozen in dry ice at -80 °C and forwarded for miRNA extraction; afterwards, miRNA levels were detected using real-time PCR. Both miRNAs were highly expressed in CL wearers ( p < 0.001), suggesting epigenetic modifications occurring in chronic ocular surface stress. These preliminary results show the relationships between selected miRNA expression and the chronic ocular surface stress associated with extensive CL use. MicroRNAs might be considered as biomarkers for the diagnosis of ocular surface conditions and the impact of environmental factors on ocular surface epigenetic. Furthermore, they might be considered as new therapeutic targets in ocular surface diseases.

Recent progress in nanoelectronics suggests that stacking armchair graphene nanoribbons (AGNRs) into bilayer systems can generate materials with emergent quasiparticle properties. In this context, the impact of width changes is especially relevant. However, its effect on charged carriers remains elusive. In this work, we investigate the effect of width and interlayer interaction changes on polaron states via a hybrid Hamiltonian that couples the electronic and lattice interactions. Results show the rising of two interlayer polarons: the non-symmetric and the symmetric. The coupling strength needed to induce the transition between states depends on the nanoribbon width, being at the most extreme case of ≈174 meV. Electronic properties such as the coupling strength threshold, carrier size, and gap are shown to respect the AGNR width family 3 p , 3 p + 1, and 3 p + 2 rule. The findings demonstrate that strong interlayer interaction simultaneously delocalizes the carriers and reduces the gap up to 0.6 eV. Additionally, it is found that some layers are more prone to share charge, indicating a potential heterogeneous stacking where a particular electronic pathway is favored. The results present an encouraging prospect for integrating AGNR bilayers in future flexible electronics.

Pollution from Combined Sewer Overflows (CSOs) cause diffuse environmental problems, which are still not satisfactorily addressed by current management practices. In this study, a sensitivity analysis was conducted on several CSO environmental impact indicators, with respect to parameters that characterise climate, urban catchment and the CSO structure activation threshold. The sensitivity analysis was conducted by running 10000 simulations with the Storm Water Management Model, using a simplified modelling approach. The indicators were calculated at yearly scale to evaluate overall potential effects on water bodies. The results could be used to estimate pollution load ranges, known the values of the input parameters, and to investigate suitable strategies to reduce pollution of the receiving water bodies. The percentage of impervious surface of the catchment was found the most influent parameter on all the indicators, and its reduction can contain the discharged pollutant mass. The activation threshold, instead, resulted the second least influent parameter on all the indicators, suggesting that its regulation alone would not be a suitable strategy to reduce CSO pollution. However, along with the reduction of the imperviousness, its increase could effectively decrease the concentration of pollutant in the overflow. The results also indicate that neither adopting sustainable urban drainage practices, nor interventions on the CSO device, significantly affect the frequency of the overflows. Therefore, restricting this latter was found to be ineffective for the reduction of both the discharged pollutant mass and the concentration of pollutant in the overflow., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 The Authors. Published by Elsevier Inc. All rights reserved.)

Purpose: To evaluate the clinical characteristics of pediatric patients with progression of keratoconus after accelerated iontophoresis-assisted epithelium-on corneal cross-linking (I-ON CXL) and to assess the efficacy and safety of re-treatment using accelerated epithelium-off CXL (epi-OFF CXL)., Methods: Sixteen eyes of 16 patients (mean age: 14.6 ± 2.5 years) with keratoconus underwent I-ON CXL. The main outcome measures were uncorrected distance visual acuity, corrected distance visual acuity, maximum keratometry index (Kmax), minimum corneal thickness, elevation front and elevation back measured at the thinnest point, total higher order aberrations root main square (HOA RMS), coma RMS, and spherical aberration. An increment of Kmax greater than 1.00 diopter (D) and a decrease of greater than 20 µm in pachymetry were considered to determine the progression of keratoconus. Patients with progression of keratoconus after I-ON CXL were re-treated using an epi-OFF CXL protocol., Results: Two years after I-ON CXL, 12 patients showed progression of keratoconus, whereas 4 patients were stable. There was significant worsening of Kmax ( P = .04) and steepest keratometric reading ( P = .01). Furthermore, a significant correlation was documented between progression of keratoconus and age ( P = .02). These patients were re-treated using an epi-OFF protocol and after 2 years all patients were stable, and a statistically significant reduction of the mean Kmax ( P = .007), HOA RMS ( P = .05), and coma RMS ( P = 05) was observed., Conclusions: I-ON CXL was ineffective in the treatment of pediatric keratoconus in younger children, whereas it had an efficacy of 2 years in older children. Re-treatment using epi-OFF CXL proved effective to halt progression of keratoconus after I-ON CXL failure. [ J Pediatr Ophthalmol Strabismus . 2024;61(1):44-50.] .

Context and Results: This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R[Formula: see text],[Formula: see text],[Formula: see text]x[Formula: see text],[Formula: see text]y[Formula: see text], D[Formula: see text], D[Formula: see text], B[Formula: see text],[Formula: see text],[Formula: see text],[Formula: see text] ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I[Formula: see text] anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I[Formula: see text] as well as for electron attachment of I[Formula: see text]. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D[Formula: see text]., Computational and Theoretical Techniques: The potential energy curves of the ground and the excited states of the molecular iodine anion (I[Formula: see text]) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Background and Objectives: Iron deficiency and anemia characterize patients on chronic hemodialysis (HD). Available intravenous iron agents, such as ferric gluconate (FG) and ferric carboxymaltose (FCM), vary in dosing regimens and safety profiles. The aim of the present study was to analyze the modification of the iron status, the correction of anemia, and the economic implications after the shift from FG to FCM therapy in chronic HD patients. We evaluated, during the study, the variations in iron metabolism, assessing ferritin and transferrin saturation, erythropoietin-stimulating agent (ESA) doses and the number of administrations, the effects on anemic status, and consequent costs. Materials and Methods: A retrospective study was performed with a follow-up period of 24 months, enrolling forty-two HD patients. The enrolment phase started in January 2015, when patients were treated with iv FG, and continued until December 2015, when FG was discontinued, and, after a wash-out period, the same patients were treated with FCM. Results: The iron switch reduced the administered dose of ESA by 1610.500 UI (31% of reduction; p < 0.001) during the entire study period and reduced the erythropoietin resistance index (ERI) (10.1 ± 0.4 vs. 14.8 ± 0.5; p < 0.0001). The FCM group had the highest percentage of patients who did not require ESA treatment during the study period. The FCM patients were characterized by higher levels of iron ( p = 0.04), ferritin ( p < 0.001), and TSAT levels ( p < 0.001) compared to the FG patients. The annual cost during FG infusion was estimated at EUR 105,390.2, while one year of treatment with FCM had a total cost of EUR 84,180.7 (a difference of EUR 21,209.51 (20%), saving EUR 42.1 per patient/month ( p < 0.0001). Conclusions: FCM was a more effective treatment option than FG, reducing ESA dose requirements, increasing Hb levels, and improving iron status. The reduced ESA doses and the decreased number of patients needing ESA were the main factors for reducing overall costs.

Context and Results: This work aims to study the influence of the absence and presence of permanent charges on the electronic and dynamical properties of the non-covalent bound diatomic systems involving He and Li, Be as neutral and ionic partners. The charge displacement results suggest that in the formation of HeLi[Formula: see text], HeBe[Formula: see text], and HeBe[Formula: see text], the neutral He atom undergoes, in the electric field of the ion, a pronounced electronic polarization, and the natural bond order theoretical approach indicates that in the formation of the molecular orbital He acts as a weak electron donor. The energy decomposition analysis provides the dispersion and induction components as the attractive leading terms controlling the stability of all systems, confirming that the formed bond substantially maintains a non-covalent nature which is also supported by the Quantum Theory of Atoms in Molecules (QTAIM) analysis. Finally, it was found that the HeLi and HeBe neutral systems are unstable under any condition, HeLi[Formula: see text] and HeBe[Formula: see text] ionic systems are stable below 317K and 138K, respectively, while the HeBe[Formula: see text] system becomes unstable only after 3045K., Computational and Theoretical Techniques: The potential energy curves and interactions in all systems were studied theoretically based on coupled-cluster singles and doubles method with perturbative inclusion of triples CCSD(T) method with an aug-cc-pV5Z basis set. More precisely, it was determined the potential energy curves describing the stability of the HeLi, HeLi[Formula: see text], HeBe, HeBe[Formula: see text], and HeBe[Formula: see text] systems, the charge displacement within the formed adducts, the decomposition of their total interaction energy, the topological analysis of their bonds, their rovibrational energies, their spectroscopic constants and lifetimes., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

This work presents a study involving dimers composed of He, Ne, Ar, Kr, Xe, Rn, and Og noble gases with oganesson, a super-heavy closed-shell element ( Z = 118). He-Og, Ne-Og, Ar-Og, Kr-Og, Xe-Og, Rn-Og, and Og-Og ground state electronic potential energy curves were calculated based on the 4-component (4c) Dirac-Coulomb Hamiltonian and were counterpoise corrected. For the 4c calculations, the electron correlation was taken into account using the same methodology (MP2-srLDA) and basis set quality (Dyall's acv3z and Dunning's aug-cc-PVTZ). All calculations included quantum electrodynamics effects at the Gaunt interaction level. For all the aforementioned dimers the vibration energies, spectroscopic constants ( ω e , ω e x e , ω e y e , α e , and γ e ), and lifetime as a function of the temperature (which ranged from 200 to 500 K) were also calculated. The obtained results suggest that the inclusion of quantum electrodynamics effects reduces the value of the dissociation energy of all hetero-nuclear molecules with a percentage contribution ranging from 0.48% (for the He-Og dimer) to 9.63% (for the Rn-Og dimer). The lifetime calculations indicate that the Og-He dimer is close to the edge of instability and that Ng-Og dimers are relatively less stable when the Gaunt correction is considered. Exploiting scaling laws that adopt the polarizability of involved partners as scaling factors, it has also been demonstrated that in such systems the interaction is of van der Waals nature (size repulsion plus dispersion attraction) and this permitted an estimation of dissociation energy and equilibrium distance in the Og-Og dimer. This further information has been exploited to evaluate the rovibrational levels in this symmetric dimer and to cast light on the macroscopic properties of condensed phases concerning the complete noble gas family, emphasizing some anomalies of Og.

Background: To assess the clinical efficacy, tolerability and safety of a new-generation ophthalmic solution containing cross-linked hyaluronic acid 0.15% trehalose 3%, liposomes 1% and sterylamine 0.25% (Trimix® Off Health Italia, Firenze, Italy) (CXHAL) versus trehalose 3% (Thealoz®, Thea Pharmaceuticals, Clermont-Ferrand, France) (TRS) in subjects with moderate to severe dry eye disease (DED). Patients and methods: In this prospective, observational cohort study, 41 subjects with moderate to severe dry eye were enrolled and divided into two age- and sex-matched groups. Group 1 was treated with CXHA eye drops, and group 2 was treated with TRS eye drops four times daily for 2 months. All subjects were evaluated at baseline (V0) and at day 60 ± 3 (V1). The examination comprised Best Corrected Visual Acuity (BCVA) and Symptom Assessment in Dry Eye (SANDE). Tear osmolarity was evaluated using the TearLab Osmolarity System®; Keratograph 5M (Oculus, Wetzlar, Germany) was performed to assess tear meniscus height (TMH), fluorescein tear break-up time (TBUT) and corneal and conjunctival fluorescein staining and meibography; furthermore, slit lamp evaluation was performed for eyelid erythema and edema, conjunctival chemosis and hyperemia and Meibomian gland secretion quality. Results: All patients completed the treatment. BCVA remained stable in both groups, and no adverse events were reported. After 2 months, both groups showed statistically significant improvements for SANDE (p = 0.001 and p = 0.012, respectively), TBUT values (p < 0.001 and p < 0.001, respectively) and staining (p = 0.004 and p = 0.001, respectively) as compared to baseline values. Group 1 showed a statistically significant improvement in SANDE frequency and tear osmolarity (p = 0.02 and p = 0.001, respectively), whereas chemosis was significantly reduced in group 2. The amount of TBUT improvement was statistically higher in group 1 compared to that in group 2 (p = 0.041). Conclusion: A new-generation multiple-action ophthalmic solution was safe and clinically effective in the treatment of moderate and severe dry eye, with significant improvements in the main ocular surface parameters.

Background: Uremic toxins are associated with immune dysfunction and inflammation. The inadequate removal by hemodialysis (HD) of serum free light chains (FLCs) determines their accumulation. This study evaluated FLCs in HD patients, analyzing their relations with other biomarkers, such as serum high mobility group box 1 (HMGB1). Methods: FLC and HMGB1 were evaluated in a cohort of 119 HD patients. κFLC and λFLC were summated to give a combined (c) FLC concentration. Patients were followed prospectively until the end of the observation period of four years, or until the endpoint: the patient’s death. Results: cFLC values in HD patients were 244.4 (197.9−273.5) mg/L. We detected a significant reduction in CD8+ cells and a decreased CD4+/CD8+ ratio. HMGB1 levels were 94.5 (55−302) pg/mL. After multivariate analysis, cFLCs correlated with β2-microglobulin and the CD4+/CD8+ ratio. Subjects with cFLC values above 263 mg/L and with sHMGB1 values < 80 pg/mL experienced a significantly faster evolution to the endpoint (mean follow-up time to progression of 27.5 and 28.5 months, respectively; p < 0.001). After an adjusted multivariate Cox analysis, cFLCs were associated with 11% increased risk of death, whereas low sHMGB1 increased this risk by 5%. Conclusions: cFLCs and HMGB1 reflect the inflammation and immune dysfunction in HD patients representing two strong and independent risk markers of mortality.

In this work, the binding features of adducts formed by a noble gas (Ng = He, Ne, Ar, Kr, Xe, and Rn) atom and the oxygen molecule (O 2 ) in its ground Σg-3, in the past target of several experimental studies, have been characterized under different theoretical points of view to clarify fundamental aspects of the intermolecular bond. For the most stable configuration of all Ng-O 2 systems, binding energy has been calculated at the theory's CCSD(T)/aug-cc-pVTZ level and compared with the experimental findings. Rovibrational energies, spectroscopic constants, and lifetime as a function of temperature were also evaluated by adopting properly formulated potential energy curves. The nature of the interaction involved was deeply investigated using charge displacement analysis, symmetry-adapted perturbation theory (SAPT), and natural bond orbital (NBO) methods. In all adducts, it was found that the charge transfer plays a minor role, although O 2 is an open shell species exhibiting a positive electron affinity. Obtained results also indicate that the dispersion attraction contribution is the main responsible for the complex stability.

Purpose: To evaluate corneal healing in patients with moderate and severe neurotrophic keratitis (NK) treated with topical rh-NFG (Cenegermin)., Methods: Twenty-one patients (12F and 9M) aged from 21 to 93 years (62.5 ± 19.4) with moderate and severe NK were enrolled in the study. The patients were divided into 2 groups accordingly to the severity of the disease. The underlying causes of NK were determined. The VAS questionnaire was dispensed. The ocular examination comprised slit lamp evaluation, ocular surface assessment with Keratograph 5M (Oculus, Germany), corneal sensitivity with Cochet-Bonnet esthesiometer (Lunneaux, France) and corneal thickness measurement with AC-OCT (DRI, Triton, Topcon, Japan). The drops of Cenegermin 0.002% were administrated 6 times daily for 8 weeks. All participants were evaluated at baseline, after 4 and 8 weeks of the treatment. The area of corneal defect with maximum diameter less than 0.5 mm was considered as healed. The main outcome measures were corneal healing, corneal sensitivity recovery and corneal thickness in the ulcer group., Results: The herpetic keratitis was the most common cause of NK. Thirteen eyes were affected by severe grade of NK with corneal ulcer and 8 eyes presented a moderate grade. After 8 weeks a complete healing of the corneal defects was registered both in moderate and severe NK. Significant increase of the corneal sensitivity and thickness were registered., Conclusions: The rh-NGF (Cenegermin) resulted effective in the treatment of the severe and moderate NK with significant recovery of the corneal sensitivity and healing of the corneal defects in both groups.

To prove the role of high-tech investigation in monitoring corneal morphological changes in patients with neurotrophic keratopathy (NK) using Keratograph 5M (K5M) and anterior segment OCT (AS-OCT), corneal healing was monitored with Keratograph 5M (Oculus, Wetzlar, Germany) and AS-OCT (DRI, Triton, Topcon, Tokyo, Japan) in 13 patients (8F and 5M), aged from 24 to 93 years (67.8 ± 19) with severe NK, who were treated with Cenegermin 0.002% (20 μg/mL) (Oxervate ® , Dompè, Farmaceutici Spa, Milan, Italy). The surface defects were evaluated on Keratograph 5M with ImageJ software and the corneal thickness variations were measured using DRI-Triton OCT software. Instrumental procedures were performed at baseline, and after 4 and 8 weeks of the treatment, respectively. The main outcome measures were reduction of the ulcers' area and corneal thickness recovery. The mean area of the corneal ulcers was reduced between baseline and 4 weeks examination in all patients, and at 8 weeks all ulcers were completely healed. An increase of the corneal thickness was evidenced between the baseline visit and after the 4- and 8-week follow-up, respectively. Additionally, only in collaborating subjects the In Vivo Confocal Microscopy (IVCM) was performed with HRT Rostock Cornea Module (Heidelberg Eng GmbH) to study the corneal nerves fibres. High-tech diagnostics with K5M, AS-OCT and IVCM proved useful in the assessment of corneal morphology and the healing process in patients with NK and could be extended to assess other corneal pathologies.

The search for new materials, with ideal electronic and magnetic properties for potential applications in nanoelectronics, has been extremely successful so far, and has paved the way for us to reimagine all technological devices. In the present work, we study the design of MgCl 2 nanoribbons for applications in nanoelectronics and spintronics, by employing first-principles calculations based on density functional theory (DFT) and non-equilibrium Greens function techniques. Our results show that the properties of MgCl 2 nanoribbons depend strongly not only on their geometrical form (armchair or zigzag) but also on the atoms at their edges. The armchair MgCl 2 nanoribbon is a semiconductor and the zigzag nanoribbons vary from semiconducting, to metallic, to ferromagnetic, and to half-metallic, depending on the edge terminations. All these nanoribbons are very stable, with a relatively low cohesive energy per atom, and their attributes are not affected by the width of the nanoribbon. From transport calculations, we observed partial spin filtering in the ferromagnetic nanoribbon and perfect spin filtering in the two half-metallic nanoribbons. Moreover, we show how the current versus voltage curves can be fully understood by analysing the alignment of the energy levels of the electrodes. Our results corroborate the promising use of single-layer MgCl 2 for the development of spintronics devices.

Purpose: To investigate the association between keratoconus and congenital hypothyroidism (CH)., Patients and Methods: Patients were enrolled in this study and divided into two groups. The first group comprised 31 subjects (11M:20F) with the mean age of 15.2 ± 3.9 years. affected by CH, and the control group was composed by 19 healthy individuals (8M:11F) aged 14.3 ± 4.6 years. All patients underwent complete ophthalmologic examination with visual acuity assessment, refraction, slit lamp examination, and retinoscopy. Corneal parameters were measured using Scheimpflug camera (Pentacam ® Oculus, Germany). The main outcome measures considered for evaluation were: average corneal curvature (K), central corneal thickness (CCT), anterior elevation and posterior elevation at the thinnest point, corneal volume (CV), anterior chamber depth (ACD), and anterior chamber volume (ACV). Additionally, data from Belin/Ambrosio Enhanced Ectasia Display (BAD) and the high order aberrations were evaluated. Kolmogorov-Smirnov test was used to verify the Gaussian distribution, the comparison between the controls and cases group was performed by Mann-Whitney nonparametric test. A p value less than 0.05 was considered to be statistically significant. The odds ratio was performed in order to quantify the relationship between the congenital hypothyroidism and abnormal values displayed on front BAD., Results: The significant difference in the refractive status between both groups was observed. As to examined corneal and anterior chamber parameters no statistical differences were detected., Conclusions: Congenital hypothyroidism diagnosed and treated since the early postnatal life doesn't induce abnormalities of corneal parameters suggestive for keratoconus.

Objective: To investigate whether MRI-based texture analysis improves diagnostic performance for the diagnosis of parotid gland tumors compared to conventional radiological approach., Methods: Patients with parotid gland tumors who underwent salivary glands MRI between 2008 and 2019 were retrospectively selected. MRI analysis included a qualitative assessment by two radiologists (one of which subspecialized on head and neck imaging), and texture analysis on various sequences. Diagnostic performances including sensitivity, specificity, and area under the receiver operating characteristic curve (AUROC) of qualitative features, radiologists' diagnosis, and radiomic models were evaluated., Results: Final study cohort included 57 patients with 74 tumors (27 pleomorphic adenomas, 40 Warthin tumors, 8 malignant tumors). Sensitivity, specificity, and AUROC for the diagnosis of malignancy were 75%, 97% and 0.860 for non-subspecialized radiologist, 100%, 94% and 0.970 for subspecialized radiologist and 57.2%, 93.4%, and 0.927 using a MRI radiomics model obtained combining texture analysis on various MRI sequences. Sensitivity, specificity, and AUROC for the differential diagnosis between pleomorphic adenoma and Warthin tumors were 81.5%, 70%, and 0.757 for non-subspecialized radiologist, 81.5%, 95% and 0.882 for subspecialized radiologist and 70.8%, 82.5%, and 0.808 using a MRI radiomics model based on texture analysis of T 2 weighted sequence. A combined radiomics model obtained with all MRI sequences yielded a sensitivity of 91.5% for the diagnosis of pleomorphic adenoma., Conclusion: MRI qualitative radiologist assessment outperforms radiomic analysis for the diagnosis of malignancy. MRI predictive radiomics models improves the diagnostic performance of non-subspecialized radiologist for the differential diagnosis between pleomorphic adenoma and Warthin tumor, achieving similar performance to the subspecialized radiologist., Advances in Knowledge: Radiologists outperform radiomic analysis for the diagnosis of malignant parotid gland tumors, with some MRI qualitative features such as ill-defined margins, perineural spread, invasion of adjacent structures and enlarged lymph nodes being highly specific for malignancy. A radiomic model based on texture analysis of T 2 weighted images yields higher specificity for the diagnosis of pleomorphic adenoma compared to a radiologist non-subspecialized in head and neck radiology, thus minimizing false-positive pleomorphic adenoma diagnosis rate and reducing unnecessary surgical complications.

The present work reports the synthesis and a structural study of two novel dithiocarbazate, the 4,6-diacetylresorcinol-S-benzyldithiocarbazate (H 3 L 1 ) and the 4,6-diacetylresorcinol-bis(S-benzyldithiocarbazate) (H 4 L 2 ), and their Ni(II) complexes, [Ni(HL 1 )(Py)] (1) and [Ni 2 (L 2 )(PPh 3 ) 2 ] (2). Single crystal X-ray analyzes reveal mono and binuclear complexes and the metal centers with distorted square planar geometry. The analyses of the Hirshfeld surface and fingerprints plots revealed intermolecular contacts attributed to the H···H and C···H/H···C bonds. The Density Functional Theory (DFT), with the B3LYP functional and 6-311-G(d,p)/LanL2DZ basis sets, was employed to optimize the geometries of synthesized compounds. From the resulting geometries, the highest occupied and lowest unoccupied molecular orbital maps (HOMO-LUMO), orbital energy gap, electron localization function (ELF), electron density, natural bond orbital (NBO) analysis, and complexation of the ligands with Ni(II) were calculated supporting the experimental data. The ESI (+)-MS/MS data indicated the presence in solution of the characteristic fragmentation with the [H 3 L 1 ] + and [H 4 L 2 ] + molecular ions for the ligands. The pharmacological potential of the dithiocarbazate ligands and their Ni(II) complexes were evaluated in vitro against MDA-MB-231 human breast cancer cells. A remarkable cytotoxic activity was observed, more evident for free ligands than complexes at low concentrations; however, this latter showed a better dose-response pattern, being more attractive in terms of pharmacokinetics and therapeutic window., (Copyright © 2021 Elsevier Inc. All rights reserved.)

In this study, all electron relativistic calculations with 4-component Dirac-Coulomb-Breit (DCB), 4-component Dirac-Coulomb (DC), Dyall's spin-free Dirac-Coulomb (SFDC), exact two-component (X2C) and Levy-Leblond non-relativistic hamiltonians calculations were performed in polyatomic closed shell E121X 3 (X = F, Cl, Br) within density functional theory (DFT) with hybrid functional B3LYP, where E121 is the superheavy element (SHE) with Z = 121. The aims of this study were to investigate relativistic effects in polyatomic E121X 3 (X = F, Cl, Br) and verify the importance of Gaunt effects. The results demonstrate that although the effect of Gaunt interaction is small on change equilibrium bond lengths and bonding, it is important to obtain reliable vibrational frequencies. Moreover, it is possible to use the X2C spin-free hamiltonian to lower computational costs in a fully relativistic investigation of polyatomics including the SHE of the 8th period. Finally, a comparison between electron localization function (ELF) analysis and Mulliken population analysis suggests bonding similarity between LaBr 3 and E121Br 3 . Graphical Abstract Relativistic 4-Component calculations suggest bond similarity between LaBr 3 and E121Br 3 ., (© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Ingestion of caustic substances, whether accidental or for the purpose of suicide, can cause severe lesions of the lips, oral cavity, pharynx, upper gastrointestinal system, and upper airways. In particular, caustic agents could be responsible for severe esophageal injuries resulting in short- and long-term complications. Because of these important clinical implications, timely diagnosis and appropriate management are crucial. In the evaluation of esophageal injuries, thoraco-abdominal computed tomography (CT) is preferable to endoscopy as it avoids the risk of esophageal perforation and allows the evaluation of esophageal injuries as well as of the surrounding tissue. In this review, we report CT findings of esophageal injuries and possible related thoracic complications caused by caustic ingestion., (© 2021. American Society of Emergency Radiology.)

Accurate calculation of the acid dissociation constant (pK a ) has fundamental importance for the description of molecular systems with pharmacological activities. The search for a more appropriate procedure for its determination is always welcome and has aroused increasing interest from the scientific community. In this sense, this work presents a computational study involving the combination of ten DFT functionals (M062X, M06L, B3LYP, BLYP, PBEPBE, BP86, LC-BLYP, SPBE, CAM-B3LYP, LC-PBEPBE) and HF method, eight basis set functions (6-311G, 6-311 + G, 6-311G(d,p), 6-311 + G(d,p), 6-311+ +G(d,p), 6-311(2d,2p), 6-311+ +G(2d,2p), and aug-cc-pVDZ), and three solvation models (SMD, PCM, and CPCM) for an accurate sulfachloropyridazine (SCR) pK a determination. It was found that the smallest deviation (0.02 unit of pK a ) between the current study and experimental result was achieved with the BLYP/6-311 + G(d,p)/PCM combination. Therefore, this combination was extended to calculate the pK a of six SCR similar molecules selected through the eletroshape similarity method. For all these molecules, the difference between the obtained results and experimental data ranged between 0.14 and 0.69 units of pK a . This feature suggests that the obtained combination can determine pK a with experimental precision for complexes that are formed by sulfonamide functional group (SO 2 NHR). Graphical Abstract A computational study involving the combination of different levels of theory, basis sets and solvation models for an accurate sulfanamide pK a determination., (© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

In this study, the potential energy curves of the ground and the excited states of molecular fluorine anion (F[Formula: see text]) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within fully relativistic four-component relativistic framework including Breit interaction. Spectroscopic constants (R e , ω e , ω e x e , ω e y e , D e ,D 0 ,B e , α e , β e , γ e ), accurate extended Rydberg analytical form and rovibrational levels for ground state X:[Formula: see text] are presented, as well as spectroscopic constants for non dissociative excited states. For most states these spectroscopic constants are presented for the first time in literature and they are of interest for experimental studies, specially regarding electron attachment of F 2 . Results suggest that inclusion of relativistic effects at 4-component level and correlation effects treated at MRCISD+Q level are needed to obtain reliable results, which we report for X:[Formula: see text] ground state's R e , ω e and D e the values of 1.999 Å, 391 cm - 1 and 1.22 eV, respectively., (© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The Lennard-Jones (LJ) and Improved Lennard-Jones (ILJ) potential models have been deeply tested on the most accurate CCSD(T)/CBS electronic energies calculated for some weakly bound prototype systems. These results are important to plan the correct application of such models to systems at increasing complexity. CCSD(T)/CBS ground state electronic energies were determined for 21 diatomic systems composed by the combination of the noble gas atoms. These potentials were employed to calculate the rovibrational spectroscopic constants, and the results show that for 20 of the 21 pairs the ILJ predictions agree more effectively with the experimental data than those of the LJ model. The CCSD(T)/CBS energies were also used to determine the β parameter of the ILJ form, related to the softness/hardness of the interacting partners and controlling the shape of the potential well. This information supports the experimental finding that suggests the adoption of β≈9 for most of the systems involving noble gas atoms. The He-Ne and He-Ar molecules have a lifetime of less than 1ps in the 200-500 K temperature range, indicating that they are not considered stable under thermal conditions of gaseous bulks. Furthermore, the controversy concerning the presence of a "virtual" or a "real" vibrational state in the He2 molecule is discussed.

This study investigated the feasibility of coupling simultaneous partial nitrification and denitrification (SPND) to biological phosphorus removal in continuous-flow intermittently-aerated moving bed biofilm reactors (MBBRs) fed with different carbon sources, i.e. ethanol and acetate. Bacterial cultivation at pH 8.2 (±0.2), 26-28 °C and SRT of 4 day and microaerobic/aerobic MBBR operation allowed to achieve average dissolved organic carbon (DOC), total inorganic nitrogen (TIN) and P-PO 4 3- removal efficiencies (REs) of 100%, 81-88% and 83-86% at HRT of 1 day, dissolved oxygen (DO) range of 0.2-3 mg L -1 and feed C/N and C/P ratios of 3.6 and 11, respectively. Acetate supplementation favored a diversified microbial community, while overgrowth of heterotrophs was observed when increasing feed C/N ratio in ethanol-fed MBBR. Illumina sequencing displayed the presence of putative phosphorus accumulating organisms (PAOs) such as Hydrogenophaga and Pseudomonas in MBBR biofilm and suspended biomass, whereas no typical NOB was identified during the study., (Copyright © 2021 Elsevier Ltd. All rights reserved.)

In the Mediterranean area, climate changes have led to long and frequent droughts with a drop in groundwater resources. An accurate prediction of the spring discharge is an essential task for the proper management of the groundwater resources and for the sustainable development of large areas of the Mediterranean basin. This study shows an unprecedented application of non-linear AutoRegressive with eXogenous inputs (NARX) neural networks to the prediction of spring flows. In particular, discharge prediction models were developed for 9 monitored springs located in the Umbria region, along the carbonate ridge of the Umbria-Marche Apennines. In the modeling, the precipitation was also considered as an exogenous input parameter. Good performances were achieved for all the springs and for both short-term and long-term predictions, passing from a lag time equal to 1 month (R 2  = 0.9012-0.9842, RAE = 0.0933-0.2557) to 12 months (R 2  = 0.9005-0.9838, RAE = 0.0963-0.2409). The forecasting sensitivity to changes in the temporal resolution, passing from weekly to monthly, was also assessed. The good results achieved recommend the use of the NARX network for spring discharge prediction in other areas characterized by karst aquifers.

As part of our efforts to develop sustainable drugs for Alzheimer's disease (AD), we have been focusing on the inexpensive and largely available cashew nut shell liquid (CNSL) as a starting material for the identification of new acetylcholinesterase (AChE) inhibitors. Herein, we decided to investigate whether cardanol, a phenolic CNSL component, could serve as a scaffold for improved compounds with concomitant anti-amyloid and antioxidant activities. Ten new derivatives, carrying the intact phenolic function and an aminomethyl functionality, were synthesized and first tested for their inhibitory potencies towards AChE and butyrylcholinesterase (BChE). 5 and 11 were found to inhibit human BChE at a single-digit micromolar concentration. Transmission electron microscopy revealed the potential of five derivatives to modulate Aβ aggregation, including 5 and 11 . In HORAC assays, 5 and 11 performed similarly to standard antioxidant ferulic acid as hydroxyl scavenging agents. Furthermore, in in vitro studies in neuronal cell cultures, 5 and 11 were found to effectively inhibit reactive oxygen species production at a 10 μM concentration. They also showed a favorable initial ADME/Tox profile. Overall, these results suggest that CNSL is a promising raw material for the development of potential disease-modifying treatments for AD., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (This journal is © The Royal Society of Chemistry.)

The purpose of this study was to analyze corneal sub-basal nerve plexus (SBNP) density and morphology and their relationships with corneal parameters and refractive status. In this single center study, in vivo confocal microscopy (IVCM) was performed in 76 eyes of 38 healthy subjects aged 19-87 (mean age 34.987 ± 1.148). Nerve fiber analysis was performed using Confoscan 4 microscope with semi-automated software (Nidek Technologies, Italy) The nerve fiber length (NFL) µm/mm 2 , nerve fiber density (NFD) no./mm 2 , tortuosity coefficient (TC), and nerve beadings density (NBD) no./mm were considered. Relationship between SBNP parameters and corneal curvature, thickness, diameter, and refraction were analyzed. Additionally, the association with gender, laterality and age were determined. NFL was inversely correlated with age (r = - 0.528, p < 0.001), myopic refractive error (spherical value) (r = - 0.423, p < 0.001), and cylindrical power (r = - 0.340, p = 0.003). NFD was inversely correlated with age (r = - 0.420, p < 0.001) and myopic refractive error (r = - 0.341, p = 0.003). NBD showed a low inverse correlation with cylindrical power (r = - 0.287, p = 0.012) and a slight positive correlation with K (r = 0.230, p = 0.047). TC showed a significant negative correlation between age (r = - 0.500, p < 0.001) and myopic refractive error (r = - 0.351, p = 0.002). Additionally, there were strong positive correlations between NFL and NFD (r = 0.523, p < 0.001), NFL and TI (r = 0.603, p < 0.001), and NFD and TC (r = 0.758, p < 0.001). Multiple regression analysis revealed age to be the most significant factor affecting SBNP density (B = - 0.467, p = 0.013) and length (B = - 61.446, p < 0.001); myopic refractive error reduced both SBNP density (B = - 2.119, p = 0.011) and length (B = - 158.433, p = 0.016), while gender and laterality had no significant effects (p > 0.005). SBNP fiber length decreases with age, myopic refractive error and cylindrical power. SBNP fiber density reduces with age and myopic refractive error. Corneal nerve parameters are not influenced by gender or laterality.

An integrated experimental-theoretical investigation was employed to determine rovibrational energies, spectroscopic constants, lifetime as a function of temperature in gas phase complexes of methanol with noble gas (NgHe, Ne, Ar, Kr, Xe, and Rn). Beside that, a parallel effort has been addressed to theoretically characterize the nature of intermolecular interactions determining the dissociation energy and equilibrium distance of the formed adducts. Dynamics and lifetime results reveal that, except for the CH 3 OH-He aggregate, all other methanol-Ng compounds are sufficiently stable under thermal conditions. Their lifetimes are larger than 1 ps for the temperature of the bulk in the range between 200 and 500 K. In addition, the current lifetime results suggest that the aggregates formed by methanol and Ng are globally more stable than corresponding complexes formed by water with Ng. From the point of view of the CCSD(T)/aug-cc-pVTZ level calculation, in all compounds, the electron densities of Ng partners are weakly polarized in the presence of CH 3 OH molecule. The charge-displacement curves and NBO analysis indicate that the charge transfer from Ng to methanol molecule, in general, plays a minor role, being appreciable only in the aggregate involving Ar. Finally, it was verified from the SAPT2 + (CCD)-δMP2/aug-cc-pVTZ calculations and NCI analysis that the dispersion is the essential long-range attractive contribution to the interaction energy for all studied complexes. This feature strongly suggests that these compounds are held bonded substantially by van der Waals forces. Then non-covalent intermolecular bonds are effectively formed in the gas phase, which is disturbed by small stabilizing charge-transfer contributions., Competing Interests: Declaration of competing interest None., (Copyright © 2020 Elsevier B.V. All rights reserved.)

The potential energy curves (PECs) of all covalent states of Molecular Astatine (At 2 ) have been investigated in this work within a four-component relativistic framework using the MOLFDIR program package. The ground state was determined using multireference configuration interaction with all single and double excitations including Davidson size-extensivity correction (MRCISD+Q) whereas the 22 excited states were treated by complete open shell configuration interaction (COSCI). Spectroscopic constants (R e ,ω e ,ω e x e ,ω e y e , D e ,B e ,α e ,β e ,T e ) are presented for all states as well as vertical excitations obtained at COSCI, MRCISD and MRCISD+Q levels. In addition, it is also presented accurate extended Rydberg analytical form for the ground state X: (1)0 g + ., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier B.V. All rights reserved.)

The capability of Diffusion Quantum Monte Carlo (DMC) to produce high quality potential energy curve (PEC) was evaluated. H 2 + , HeH + and LiH PECs were built by all-electron fixed-node DMC calculations. Trial wave functions were obtained from Hartree-Fock (HF) (H 2 + ), MCSCF and CI (HeH + and LiH) calculations multiplied by Jastrow factor. The quality of these generated PECs was analyzed throughout equilibrium distance, dissociation energy, vibrational energies and rovibrational spectroscopic constants (ω e , ω e x e , ω e y e , α e , γ e and B e ). The Discrete Variable Representation (DVR) and the Dunham approaches were used to determine the rovibrational spectroscopic constants. The PECs and the aforementioned properties were also obtained by the following methods: MCSCF/aug-cc-pV5Z (LiH), CCSD(T)/aug-cc-pV5Z (HeH + and LiH) and HF (H 2 + and HeH + ) levels. The results of these DMC computations, specially the DMC-DVR procedure, are the most accurate among others DMC calculations available in the literature for these systems. They suggest that DMC can be used to achieve accurate PECs to produce spectroscopic properties with the same level of accuracy of theoretical benchmarks and experimental data of the literature., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier B.V. All rights reserved.)

Previous studies have shown that the weakly bonded H 2 S dimer demands high level quantum chemical calculations to reproduce experimental values. We investigated the hydrogen bonding of H 2 S dimer using MP2 and CCSD(T) levels of theory in combination with aug-cc-pV(D,T,Q)Z basis sets. More precisely, the binding energies, potential energy curves, rovibrational spectroscopic constants, decomposition lifetime, and normal vibrational frequencies were calculated. In addition, we introduced the local mode analysis of Konkoli-Cremer to quantify the hydrogen bonding in the H 2 S dimer as well as providing for the first time the comprehensive decomposition of normal vibrational modes into local modes contributions, and a decomposition lifetime based on rate constant. The local mode force constant of the H 2 S dimer hydrogen bond is smaller than that of the water dimer, in accordance with the weaker hydrogen bonding in the H 2 S dimer., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier B.V. All rights reserved.)

A continuous-flow moving bed biofilm reactor (IAMBBR) alternating microaerobic and aerobic conditions was used to remove carbon, nitrogen and phosphorus through simultaneous nitrification and denitrification coupled to phosphorus removal (SNDPR). The IAMBBR was operated under different dissolved oxygen (DO) ranges (0.2-2, 0.2-3 and 0.2-4 mg L -1 ) and feed C/N ratios (2.8, 3.6 and 4.2) at HRT of 1 day. At a DO range of 0.2-3 mg L -1 and feed C/N ratio of 3.6, the IAMBBR achieved simultaneous removal of dissolved organic carbon (DOC), total inorganic nitrogen (TIN) and P-PO 4 3- with average efficiencies of 100%, 62% and 75%, respectively. Illumina sequencing revealed the coexistence of nitrifiers and P-accumulating denitrifiers (e.g. Hydrogenophaga) in the IAMBBR biofilm. Batch activity tests showed that phosphorus uptake did not occur under stable anaerobic or anoxic conditions, nor under aerobic conditions in absence of nitrate., (Copyright © 2020 Elsevier Ltd. All rights reserved.)

Wetlands are extraordinary ecosystems and important climate regulators that also contribute to reduce natural disaster risk. Unfortunately, wetlands are declining much faster than forests. The safeguarding of the wetlands also needs knowledge of the dynamics that control the water balance of these environments. Therefore, an accurate estimation of evapotranspiration in wetlands is an essential task. When adequate experimental data are available, some algorithms deriving from Artificial Intelligence research represent a promising alternative to the most common estimation techniques. In this study, starting from daily measurements of climatic variables such as net solar radiation, depth to water, wind speed, mean relative humidity, maximum temperature, minimum temperature, and mean temperature, using the Random Forest, Additive Regression of Decision Stump, Multilayer Perceptron and k-Nearest Neighbors algorithms, 24 estimation models, different in input variables, have been developed and compared. The data have been provided by USGS. They have been obtained from a measuring site in wetlands of Indian River County, Florida using the eddy-covariance technique. The accuracy of these models based on AI algorithms remains good even if the number of input variables is reduced from 7 to 3. Net solar radiation, mean temperature and mean relative humidity or wind speed measurements allow obtaining a sufficiently accurate estimation model. Random Forest and k-Nearest Neighbors provide slightly better performance than Additive Regression of Decision Stump and Multilayer Perceptron. The analyzed models show in most cases the lowest accuracy in the range 2-4 mm/day, while the highest accuracy is obtained in the ranges 0-2 mm/day and 6-8 mm/day, with the exception of the models based on the Additive Regression, which show similar levels of accuracy in the different considered sub-intervals., (Copyright © 2019 Elsevier B.V. All rights reserved.)

In this study, long-term simultaneous nitrification denitrification (SND) and phosphorous removal were investigated in a continuous-flow microaerobic MBBR (mMBBR) operated at a dissolved oxygen (DO) concentration of 1.0 (±0.2) mg L -1 . The mMBBR performance was evaluated at different feed carbon-to-nitrogen (C/N) ratios (2.7, 4.2 and 5.6) and HRTs (2 days and 1 day). Stable long-term mMBBR operation and chemical oxygen demand (COD), total inorganic nitrogen (TIN) and phosphorous (P-PO 4 3- ) removal efficiencies up to 100%, 68% and 72%, respectively, were observed at a feed C/N ratio of 4.2. Lower TIN removal efficiency and unstable performance were observed at feed C/N ratios of 2.7 and 5.6, respectively. HRT decrease from 2 days to 1 day resulted in transient NH 4 + accumulation and higher NO 2 - /NO 3 - ratio in the effluent. Batch activity tests showed that biofilm cultivation at a feed C/N ratio of 4.2 resulted in the highest denitrifying activity (189 mg N gVSS -1 d -1 ), whereas the highest nitrifying activity (316 mg N gVSS -1 d -1 ) was observed after cultivation at a feed C/N ratio of 2.7. Thermodynamic modeling with Visual MINTEQ and stoichiometric evaluations revealed that P removal was mainly biological and can be attributed to the P-accumulating capacity of denitrifying bacteria., (Copyright © 2019 Elsevier Ltd. All rights reserved.)

Origanum vulgare L. samples, marketed in different geographic locations, were characterized by their organic and inorganic chemical composition. A total of 35 commercial samples were collected from various sites and analyzed to determine the qualitative and quantitative profile of essential oils, phenolic compounds and some inorganic elements. The variation in the content and composition of the essential oil was assessed by GC and GC-MS analyses, the phenolic fraction was investigated by UPLC ® /PDA, and the inorganic elements were determined by ICP-MS. The Principal Component Analysis (PCA) was applied with the aim to sort out the Origanum vulgare L. samples with different composition according to the different belonging origins. The results showed appreciable qualitative and quantitative differences among samples from different geographic origin.