Computational modeling of the Nb -CO chemisorption process.

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 ), to describe the reactive nature of Nb . 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.

Computational insights into popsilicene as a new planar silicon allotrope composed of 5-8-5 rings.

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.

In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease.

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, shows promise as an antiviral treatment. Additionally, Ivermectin, which is a broad-spectrum antiparasitic drug, has demonstrated effectiveness against the virus in laboratory settings.

Extensive Contact Lens Wear Modulates Expression of miRNA-320 and miRNA-423-5p in the Human Corneal Epithelium: Possible Biomarkers of Corneal Health and Environmental Impact.

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.

Width effects on bilayer graphene nanoribbon polarons.

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.

HIV screening of migrants in the autonomous Province of Trento (North-Eastern Italy).

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.

Effects of urban catchment characteristics on combined sewer overflows.

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 Switch from Ferric Gluconate to Ferric Carboxymaltose in Hemodialysis Patients Acts on Iron Metabolism, Erythropoietin, and Costs: A Retrospective Analysis.

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.

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular [Formula: see text] anion including breit interactions.

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].

Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.

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.

Clinical Results of Accelerated Iontophoresis-Assisted Epithelium-on Corneal Cross-linking for Progressive Keratoconus in Children.

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.

Clinical Efficacy, Tolerability and Safety of a New Multiple-Action Eyedrop in Subjects with Moderate to Severe Dry Eye.

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).

Free Light Chains, High Mobility Group Box 1, and Mortality in Hemodialysis Patients.

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).

The van der Waals interactions in systems involving superheavy elements: the case of oganesson ( = 118).

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 ( = 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).

A Detailed Study of Electronic and Dynamic Properties of Noble Gas-Oxygen Molecule Adducts.

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) 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 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.

Clinical and instrumental assessment of the corneal healing in moderate and severe neurotrophic keratopathy treated with rh-NGF (Cenegermin).

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.

The Role of Hi-Tech Devices in Assessment of Corneal Healing in Patients with Neurotrophic Keratopathy.

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).

Magnetism and perfect spin filtering in pristine MgCl nanoribbons modulated by edge modification.

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 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 nanoribbons depend strongly not only on their geometrical form (armchair or zigzag) but also on the atoms at their edges.

Diagnostic performance of qualitative and radiomics approach to parotid gland tumors: which is the added benefit of texture analysis?

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.

Fully relativistic study of polyatomic closed shell E121X (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.

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 (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 (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.

Is keratoconus associated to thyroid diseases? Assessment of the corneal parameters in patients with congenital hypothyroidism.

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.

Structural, theoretical and biological activity of mono and binuclear nickel(II) complexes with symmetrical and asymmetrical 4,6-diacetylresorcinol-dithiocarbazate ligands.

The present work reports the synthesis and a structural study of two novel dithiocarbazate, the 4,6-diacetylresorcinol-S-benzyldithiocarbazate (HL) and the 4,6-diacetylresorcinol-bis(S-benzyldithiocarbazate) (HL), and their Ni(II) complexes, [Ni(HL)(Py)] (1) and [Ni(L)(PPh)] (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.

Discovery of sustainable drugs for Alzheimer's disease: cardanol-derived cholinesterase inhibitors with antioxidant and anti-amyloid properties.

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).

Accurate acid dissociation constant (pK) calculation for the sulfachloropyridazine and similar molecules.

Accurate calculation of the acid dissociation constant (pK) 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 determination.