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Antonella Potalivo,1,* Jonathan Montomoli,1,* Francesca Facondini,1 Gianfranco Sanson,2 Luigi Arcangelo Lazzari Agli,3,4 Tiziana Perin,5 Francesco Cristini,6 Enrico Cavagna,7 Raffaella De Giovanni,8 Carlo Biagetti,6 Ilaria Panzini,9 Cinzia Ravaioli,10 Maria Maddalena Bitondo,1 Daniela Guerra,1 Giovanni Giuliani,1 Elena Mosconi,1 Sonia Guarino,1 Elisa Marchionni,6 Gianfilippo Gangitano,5 Ilaria Valentini,3,4 Luca Giampaolo,8 Francesco Muratore,7 Giuseppe Nardi1 1Department of Anaesthesia and Intensive Care, Infermi Hospital, AUSL della Romagna, Rimini, Italy; 2Department of Medicine, Surgery and Health Sciences, University of Trieste, Trieste, Italy; 3Department of Pneumology, Infermi Hospital, Rimini, Italy; 4Ceccarini Hospital, AUSL della Romagna, Riccione, Italy; 5Department of Emergency Medicine, Infermi Hospital, AUSL Della Romagna, Rimini, Italy; 6Department of Infectious Diseases, Infermi Hospital, AUSL della Romagna, Rimini,Italy; 7Department of Radiology, Infermi Hospital, AUSL della Romagna, Rimini, Italy; 8Department of Internal Medicine, Cervesi Hospital, AUSL della Romagna, Cattolica, Italy; 9Department of Clinical Research, AUSL della Romagna, Ravenna, Italy; 10Ausl della Romagna Health Care Service Direction, Ravenna, Italy*These authors contributed equally to this workCorrespondence: Giuseppe NardiDepartment of Anaesthesia and Intensive Care, Infermi Hospital, AUSL della Romagna, Viale Settembrini 2, Rimini 47921, ItalyTel +39 0541-705254Fax +39 0541 705886Email 4doctornardi@gmail.comPurpose: Although the decision of which ventilation strategy to adopt in COVID-19 patients is crucial, yet the most appropriate means of carrying out this undertaking is not supported by strong evidence. We therefore described the organization of a province-level healthcare system during the occurrence of the COVID-19 epidemic and the 60-day outcomes of the hospitalized COVID-19 patients according to the respiratory strategy adopted given the limited available resources.Patients and Methods: All COVID-19 patients (26/02/2020– 18/04/2020) in the Rimini Province of Italy were included in this population-based cohort study. The hospitalized patients were classified according to the maximum level of respiratory support: oxygen supplementation (Oxygen group), non-invasive ventilation (NIV-only group), invasive mechanical ventilation (IMV-only group), and IMV after an NIV trial (IMV-after-NIV group). Sixty-day mortality risk was estimated with a Cox proportional hazard analysis adjusted by age, sex, and administration of steroids, canakinumab, and tocilizumab.Results: We identified a total of 1,424 symptomatic patients: 520 (36.5%) were hospitalized, while 904 (63.5%) were treated at home with no 60-day deaths. Based on the respiratory support, 408 (78.5%) were assigned to the Oxygen group, 46 (8.8%) to the NIV-only group, 25 (4.8%) to the IMV-after-NIV group, and 41 (7.9%) to the IMV-only group. There was no significant difference in the PaO2/FiO2 at IMV inception in the IMV-after-NIV and IMV-only groups (p=0.9). Overall 60-day mortality was 24.2% (Oxygen: 23.0%; NIV-only: 19.6%; IMV-after-NIV: 32.0%; IMV-only: 36.6%; p=0.165). Compared with the Oxygen group, the adjusted 60-day mortality risk significantly increased in the IMV-after-NIV (HR 2.776; p=0.024) and IMV-only groups (HR 2.966; p=0.001).Conclusion: This study provided a population-based estimate of the impact of the COVID-19 outbreak in a severely affected Italian province. A similar 60-day mortality risk was found for patients undergoing immediate IMV and those intubated after an NIV trial with favorable outcomes after prolonged IMV.Keywords: COVID-19, mechanical ventilation, mortality, noninvasive ventilation, multidisciplinary team approach, ARDS

BackgroundThe diagnosis and management of bipolar disorder are limited by the absence of available biomarkers. Patients with bipolar disorder frequently present with mood instability even during remission, which is likely associated with the risk of relapse, impaired functioning, and suicidal behavior, indicating that the illness is active. ObjectiveThis research protocol aimed to investigate the correlations between clinically rated mood symptoms and mood/behavioral data automatically collected using the Toi Même app in patients with bipolar disorder presenting with different mood episodes. This study also aimed to assess the feasibility of this app for self-monitoring subjective and objective mood/behavior parameters in those patients. MethodsThis open-label, nonrandomized trial will enroll 93 (31 depressive, 31 euthymic, and 31 hypomanic) adults diagnosed with bipolar disorder type I/II (Diagnostic and Statistical Manual of Mental Disorders, 5th edition criteria) and owning an iPhone. Clinical evaluations will be performed by psychiatrists at the baseline and after 2 weeks, 1 month, 2 months, and 3 months during the follow-up. Rather than only accessing the daily mood symptoms, the Toi Même app also integrates ecological momentary assessments through 2 gamified tests to assess cognition speed (QUiCKBRAIN) and affective responses (PLAYiMOTIONS) in real-life contexts, continuously measures daily motor activities (eg, number of steps, distance) using the smartphone’s motion sensors, and performs a comprehensive weekly assessment. ResultsRecruitment began in April 2018 and the completion of the study is estimated to be in December 2021. As of April 2019, 25 participants were enrolled in the study. The first results are expected to be submitted for publication in 2020. This project has been funded by the Perception and Memory Unit of the Pasteur Institute (Paris) and it has received the final ethical/research approvals in April 2018 (ID-RCB: 2017-A02450-53). ConclusionsOur results will add to the evidence of exploring other alternatives toward a more integrated approach in the management of bipolar disorder, including digital phenotyping, to develop an ethical and clinically meaningful framework for investigating, diagnosing, and treating individuals at risk of developing bipolar disorder or currently experiencing bipolar disorder. Further prospective studies on the validity of automatically generated smartphone data are needed for better understanding the longitudinal pattern of mood instability in bipolar disorder as well as to establish the reliability, efficacy, and cost-effectiveness of such an app intervention for patients with bipolar disorder. Trial RegistrationClinicalTrials.gov NCT03508427; https://clinicaltrials.gov/ct2/show/NCT03508427 International Registered Report Identifier (IRRID)DERR1-10.2196/18818

Background and Objectives: Metabolic syndrome (MetS) is a condition marked by a complex array of physiological, biochemical, and metabolic abnormalities, including central obesity, insulin resistance, high blood pressure, and dyslipidemia (characterized by elevated triglycerides and reduced levels of high-density lipoproteins). The pathogenesis develops from the accumulation of lipid droplets in the hepatocyte (steatosis). This accumulation, in genetically predisposed subjects and with other external stimuli (intestinal dysbiosis, high caloric diet, physical inactivity, stress), activates the production of pro-inflammatory molecules, alter autophagy, and turn on the activity of hepatic stellate cells (HSCs), provoking the low grade chronic inflammation and the fibrosis. This syndrome is associated with a significantly increased risk of developing type 2 diabetes mellitus (T2D), cardiovascular diseases (CVD), vascular, renal, pneumologic, rheumatological, sexual, cutaneous syndromes and overall mortality, with the risk rising five- to seven-fold for T2DM, three-fold for CVD, and one and a half-fold for all-cause mortality. The purpose of this narrative review is to examine metabolic syndrome as a "systemic disease" and its interaction with major internal medicine conditions such as CVD, diabetes, renal failure, and respiratory failure. It is essential for internal medicine practitioners to approach this widespread condition in a "holistic" rather than a fragmented manner, particularly in Western countries. Additionally, it is important to be aware of the non-invasive tools available for assessing this condition. Materials and Methods: We conducted an exhaustive search on PubMed up to July 2024, focusing on terms related to metabolic syndrome and other pathologies (heart, Lung (COPD, asthma, pulmonary hypertension, OSAS) and kidney failure, vascular, rheumatological (osteoarthritis, rheumatoid arthritis), endocrinological, sexual pathologies and neoplastic risks. The review was managed in accordance with the PRISMA statement. Finally, we selected 300 studies (233 papers for the first search strategy and 67 for the second one). Our review included studies that provided insights into metabolic syndrome and non-invasive techniques for evaluating liver fibrosis and steatosis. Studies that were not conducted on humans, were published in languages other than English, or did not assess changes related to heart failure were excluded. Results: The findings revealed a clear correlation between metabolic syndrome and all the pathologies above described, indicating that non-invasive assessments of hepatic fibrosis and steatosis could potentially serve as markers for the severity and progression of the diseases. Conclusions: Metabolic syndrome is a multisystem disorder that impacts organs beyond the liver and disrupts the functioning of various organs. Notably, it is linked to a higher incidence of cardiovascular diseases, independent of traditional cardiovascular risk factors. Non-invasive assessments of hepatic fibrosis and fibrosis allow clinicians to evaluate cardiovascular risk. Additionally, the ability to assess liver steatosis may open new diagnostic, therapeutic, and prognostic avenues for managing metabolic syndrome and its complications, particularly cardiovascular disease, which is the leading cause of death in these patients.

Aims: to measure the clinical impact of contrast-enhanced ultrasound (CEUS) in the diagnosis of -community-acquired pneumonia (CAP), compared to clinical, radiological and ultrasound diagnosis., Methods: 84 patients (47/37 males/females, mean age:78,57±11,7 Y) with clinical suspicion of pneumonia and with ultrasound findings of peripheral lung lesions, were investigated with CEUS for a better characterization. Final diagnosis of 65 cap was obtained with complete disappearance of symptoms and pulmonary nodule(s); 19 neoplasms: 16 patients performed histologically with bronchoscopy; 3 refused (non-invasive diagnosis with basal CT-scan and positron emission tomography (PET) with fluorodeoxyglucose (FDG)). Sensitivity, specificity, overall diagnostic accuracy (ODA) (and corresponding AUROC) of clinical-data (CD), chest X-ray(CXR), Lung-ultrasound(LUS), CEUS were calculated with SPSS 26.0 software., Results: Final diagnosis: 65 CAP, and 19 chest cancers. 9/65 (13%) patients died, of these 7/9 with older age and heart disease as comorbidity. CD: True-Positive (TP):23, True-negative (TN): 17; False-Positive (FP):2; False-negative (FN):42 (sens:35,4% spec:89,5% ODA10%: PPV:92%, NPV:28,8%) (AUROC±SEauc:0,46±0,076); CXR: TP: 36, TN:14; FP:5, FN:29; (sens: 55,4%; spec: 73,7%; ODA: 32%; PPV:87,5%, NPV:32,66%) (AUROC±SEauc:0,645±0,068). US: TP:59; TN: 14; FP:5, FN:6 (sens: 90,8%, spec: 73,7%, ODA: 84,9%, PPV:92,2%, NPV:70%) (AUROC±SEauc:0,9417±0,024); CEUS: TP: 63; TN: 19; FP:0; FN:2 (sens: 96,9%; spec: 100% ODA: 97,5%; PPV: 100%, NPV:90,5%) (AUROC±SEauc:0,98±0,01)., Conclusions: Clinical-data and chest X-RAYS are insufficient to obtain a correct diagnosis of CAP in elderly population; US demonstrated a good accuracy to establish CAP, but with a relatively low specificity; in these cases, CEUS is able to give a correct characterization, allowing you to save the need for a chest contrast-enhanced-CT (CECT).

Cerium-based Metal-Organic frameworks (Ce-MOFs) are attracting increasing interest due to their similar structural features to zirconium MOFs. The redox behavior of Ce(III/IV) adds a range of properties to the compounds. Recently, perfluorinated linkers have been used in the synthesis of MOFs to introduce new characteristic into the structure. We report the synthesis and structural characterization of Ce(IV)-based MOFs constructed using two perfluorinated alkyl linkers. Their structure, based on hexanuclear Ce 6 O 4 (OH) 4 12+ clusters linked to each other by the dicarboxylate ions, has been solved ab-initio from X-ray powder diffraction data and refined by the Rietveld method. The crystallization kinetics and the MOF formation mechanism was also invesitigated by Synchrotron radiation with XAS spectroscopies (EXAFS and XANES). The MOFs present the same fcu cubic topology as observed in MOF-801 and UiO-66, and they showed good stability in water at different pH conditions. The electronic structure of these MOFs has been studied by DFT calculations in order to obtain insights into the density of states structure of the reported compounds, resulting in band gaps in the range of 2.8-3.1 eV. Their catalytic properties were tested both thermally and under visible light irradiation for the degradation of methyl orange (MO) dye., (© 2024 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe_{2}/WS_{2} moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 18±3 and 13±2  meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

Chiral perovskites possess a huge applicative potential in several areas of optoelectronics and spintronics. The development of novel lead-free perovskites with tunable properties is a key topic of current research. Herein, we report a novel lead-free chiral perovskite, namely (R/S-)ClMBA 2 SnI 4 (ClMBA=1-(4-chlorophenyl)ethanamine) and the corresponding racemic system. ClMBA 2 SnI 4 samples exhibit a low band gap (2.12 eV) together with broad emission extending in the red region of the spectrum (∼1.7 eV). Chirality transfer from the organic ligand induces chiroptical activity in the 465-530 nm range. Density functional theory calculations show a Rashba type band splitting for the chiral samples and no band splitting for the racemic isomer. Self-trapped exciton formation is at the origin of the large Stokes shift in the emission. Careful correlation with analogous lead and lead-free 2D chiral perovskites confirms the role of the symmetry-breaking distortions in the inorganic layers associated with the ligands as the source of the observed chiroptical properties providing also preliminary structure-property correlation in 2D chiral perovskites., (© 2024 Wiley-VCH GmbH.)

Chemical environment and precursor-coordinating molecular interactions within a perovskite precursor solution can lead to important implications in structural defects and crystallization kinetics of a perovskite film. Thus, the opto-electronic quality of such films can be boosted by carefully fine-tuning the coordination chemistry of perovskite precursors via controllable introduction of additives, capable of forming intermediate complexes. In this work, we employed a new type of ligand, namely 1-phenylguanidine (PGua), which coordinates strongly with the PbI 2 complexes in the perovskite precursor, forming new intermediate species. These strong interactions effectively retard the perovskite crystallization process and form homogeneous films with enlarged grain sizes and reduced density of defects. In combination with an interfacial treatment, the resulted champion devices exhibit a 24.6% efficiency with outstanding operational stability. Unprecedently, PGua can be applied in various PSCs with different perovskite compositions and even in both configurations: n-i-p and p-i-n, highlighting the universality of this ligand., Competing Interests: Authors declare that they have no competing interests., (This journal is © The Royal Society of Chemistry.)

Purpose Handheld ultrasound (HH-US) answers simple clinical questions in emergencies. We performed conventional US with HH-US at the patient's bedside (BED) during a medical visit (MED) (BED MED-US). The purpose of this prospective study is to estimate BED MED-US reliability, its clinical impact in helping the clinician to formulate correct diagnoses, and its ability to save time and money. Materials and Methods 1007 patients (519 M; age:76.42) were assessed (from March 2021 to November 2022) in one or more districts. Final diagnosis was determined with clinical and reference tests (chest RX/CT, abdominal CT, endoscopy, etc.). Sensitivity, specificity, LR+ and LR-, and corresponding AUROC were evaluated. HH-US diagnoses were classified as: confirmation (HH-US revealed the sonographic signs that confirmed the clinical diagnosis) (CO), exclusion (HH-US excluded the presence of the ultrasound signs of other pathologies, in the clinical differential diagnosis) (EX), etiological (HH-US reaches diagnosis in clinically doubtful cases) (ET), or clinically relevant incidental (HH-US diagnoses that change the patient's process completely) (INC). Results HH-US reliability: true-pos: 752; true-neg: 242; false-pos: 7; false-neg: 6 (sens: 99.1%, spec: 97.6%, LR+: 98.5; LR-: 00.15, AUROC: 0.997); clinical impact: CO-diagnosis: 21%; EX: 25%; ET: 47%; INC: 7%; saved time and money: approximately 35,572 minutes of work and 9324 euros. Conclusion BED MED-US is a reliable clinical imaging system, with an important clinical impact both in diagnosis (etiological in 47%, incidental in 7%) and in the management of personnel resources., Competing Interests: Conflict of Interest The authors declare that they have no conflict of interest., (The Author(s). This is an open access article published by Thieme under the terms of the Creative Commons Attribution-NonDerivative-NonCommercial-License, permitting copying and reproduction so long as the original work is given appropriate credit. Contents may not be used for commercial purposes, or adapted, remixed, transformed or built upon. (https://creativecommons.org/licenses/by-nc-nd/4.0/).)

The stabilization of grain boundaries and surfaces of the perovskite layer is critical to extend the durability of perovskite solar cells. Here we introduced a sulfonium-based molecule, dimethylphenethylsulfonium iodide (DMPESI), for the post-deposition treatment of formamidinium lead iodide perovskite films. The treated films show improved stability upon light soaking and remains in the black α phase after two years ageing under ambient condition without encapsulation. The DMPESI-treated perovskite solar cells show less than 1% performance loss after more than 4,500 h at maximum power point tracking, yielding a theoretical T 80 of over nine years under continuous 1-sun illumination. The solar cells also display less than 5% power conversion efficiency drops under various ageing conditions, including 100 thermal cycles between 25 °C and 85 °C and an 1,050-h damp heat test., Competing Interests: Competing interestsS.D.S. is a co-founder of Swift Solar Inc. The remaining authors declare no competing interests., (© The Author(s) 2024.)

Mixed-cation metal halide perovskites have shown remarkable progress in photovoltaic applications with high power conversion efficiencies. However, to achieve large-scale deployment of this technology, efficiencies must be complemented by long-term durability. The latter is limited by external factors, such as exposure to humidity and air, which lead to the rapid degradation of the perovskite materials and devices. In this work, we study the mechanisms causing Cs and formamidinium (FA)-based halide perovskite phase transformations and stabilization during moisture and air exposure. We use in situ X-ray scattering, X-ray photoelectron spectroscopy, and first-principles calculations to study these chemical interactions and their effects on structure. We unravel a surface reaction pathway involving the dissolution of FAI by water and iodide oxidation by oxygen, driving the Cs/FA ratio into thermodynamically unstable regions, leading to undesirable phase transformations. This work demonstrates the interplay of bulk phase transformations with surface chemical reactions, providing a detailed understanding of the degradation mechanism and strategies for designing durable and efficient perovskite materials.

The development of broadband emitters based on metal halide perovskites (MHPs) requires the elucidation of structure-emission property correlations. Herein, we report a combined experimental and theoretical study on a series of novel low-dimensional lead chloride perovskites, including ditopic aromatic cations. Synthesized lead chloride perovskites and their bromide analogues show both narrow and broad photoluminescence emission properties as a function of their cation and halide nature. Structural analysis shows a correlation between the rigidity of the ditopic cations and the lead halide octahedral distortions. Density functional theory calculations reveal, in turn, the pivotal role of octahedral distortions in the formation of self-trapped excitons, which are responsible for the insurgence of broad emission and large Stokes shifts together with a contribution of halide vacancies. For the considered MHP series, the use of conventional octahedral distortion parameters allows us to nicely describe the trend of emission properties, thus providing a solid guide for further materials design.

The outbreak of viral infectious diseases urges airborne droplet and surface disinfection strategies, which may rely on photocatalytic semiconductors. A lipid bilayer membrane generally encloses coronaviruses and promotes the anchoring on the semiconductor surface, where, upon photon absorption, electron-hole pairs are produced, which can react with adsorbed oxygen-containing species and lead to the formation of reactive oxygen species (ROSs). The photogenerated ROSs may support the disruptive oxidation of the lipidic membrane and pathogen death. Density functional theory calculations are employed to investigate adsorption modes, energetics, and electronic structure of a reference phospholipid on anatase TiO 2 nanoparticles. The phospholipid covalently bound on TiO 2 , engaging a stronger adsorption on the (101) than on the (001) surface. The energetically most stable structure involves the formation of four covalent bonds through phosphate and carbonyl oxygen atoms. The adsorbates show a reduction of the band gap compared with standalone TiO 2 , suggesting a significant interfacial coupling.

Plastic waste management represents a fundamental challenge in terms of environmental pollution and health in many emerging countries. Yet, some firms believe improved plastic waste management could lead to value creation and capture, especially from a circular economy perspective. This study draws on a longitudinal research approach that involved 12 organizations in assessing plastic waste management's contribution to Cameroon's circular economy. Our findings suggest that plastic waste management for value creation is still embryonic in Cameroon. Moving to the full value creation and capture stage will require overcoming various challenges identified and presented in the paper. We then discuss our findings and put forward several future research avenues., Supplementary Information: The online version contains supplementary material available at 10.1007/s10479-023-05386-3., Competing Interests: Conflicts of interestAll authors declare no conflicts of interest., (© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023, Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.)

There is increasing interest in the role of metal halide perovskites for heterogeneous catalysis. Here, we report a Ge-based 2D perovskite material that shows intrinsic water stability realized through organic cation engineering. Incorporating 4-phenylbenzilammonium (PhBz) we demonstrate, by means of extended experimental and computational results, that PhBz 2 GeBr 4 and PhBz 2 GeI 4 can achieve relevant air and water stability. The creation of composites embedding graphitic carbon nitride (g-C 3 N 4 ) allows a proof of concept for light-induced hydrogen evolution in an aqueous environment by 2D Ge-based perovskites thanks to the effective charge transfer at the heterojunction between the two semiconductors., Competing Interests: The authors declare no competing interests., (© 2022 The Author(s).)

The novel Zr IV -based perfluorinated metal-organic framework (PF-MOF) [Zr 6 O 4 (OH) 4 ( TFS ) 6 ] ( ZrTFS ) was prepared under solvent-free conditions using the commercially available tetrafluorosuccinic acid ( H 2 TFS ) as a bridging ditopic linker. Since H 2 TFS can be seen as the fully aliphatic and perfluorinated C 4 analogue of fumaric acid, ZrTFS was found to be isoreticular to zirconium fumarate ( MOF-801 ). The structure of ZrTFS was solved and refined from X-ray powder diffraction data. Despite this analogy, the gas adsorption capacity of ZrTFS is much lower than that of MOF-801 ; in the former, the presence of bulky fluorine atoms causes a considerable window size reduction. To have PF-MOFs with more accessible porosity, postsynthetic exchange (PSE) reactions on (defective) MOF-801 suspended in H 2 TFS aqueous solutions were carried out. Despite the different H 2 TFS concentrations used in the PSE process, the exchanges yielded two mixed-linker materials of similar minimal formulae [Zr 6 O 4 (μ 3 -OH) 4 (μ 1 -OH) 2.08 (H 2 O) 2.08 ( FUM ) 4.04 ( HTFS ) 1.84 ] ( PF-MOF1 ) and [Zr 6 O 4 (μ 3 -OH) 4 (μ 1 -OH) 1.83 (H 2 O) 1.83 ( FUM ) 4.04 ( HTFS ) 2.09 ] ( PF-MOF2 ) ( FUM 2- = fumarate), where the perfluorinated linker was found to fully replace the capping acetate in the defective sites of pristine MOF-801 . CO 2 and N 2 adsorption isotherms collected on all samples reveal that both CO 2 thermodynamic affinity (isosteric heat of adsorption at zero coverage, Q st ) and CO 2 /N 2 adsorption selectivity increase with the amount of incorporated TFS 2- , reaching the maximum values of 30 kJ mol -1 and 41 (IAST), respectively, in PF-MOF2 . This confirms the beneficial effect coming from the introduction of fluorinated linkers in MOFs on their CO 2 adsorption ability. Finally, solid-state density functional theory calculations were carried out to cast light on the structural features and on the thermodynamics of CO 2 adsorption in MOF-801 and ZrTFS . Due to the difficulties in modeling a defective MOF, an intermediate structure containing both linkers in the framework was also designed. In this structure, the preferential CO 2 adsorption site is the tetrahedral pore in the "UiO-66-like" structure. The extra energy stabilization stems from a hydrogen bond interaction between CO 2 and a hydroxyl group on the inorganic cluster.

Objectives: Sexual dysfunction has wide-ranging impacts on the person's functioning and quality of life, being associated with higher severity of psychiatric illnesses and poor therapeutic response. Given the paucity of data on this topic in bipolar disorder (BD), we investigated sexual functioning among males and females with BD and healthy controls (HCs) as well as whether illness severity markers and subthreshold mood symptoms were associated with sexual dysfunctions in BD patients., Methods: The study included 80 BD outpatients and 70 HCs. Sexual functioning was evaluated using the validated, gender-specific Changes in Sexual Functioning Questionnaire (CSFQ-14)., Results: BD patients had a significantly poorer sexual functioning than HCs (p < 0.00001). The odds of sexual dysfunction doubled given a one-unit increase in the number of suicide attempts (adjusted OR = 2.01, 95% CI:1.23-3.55; p < 0.01) and increased by 60% for every additional hospitalization (p < 0.05). Greater illness duration was associated with arousal/orgasmic (p < 0.05) and overall sexual dysfunctions (p < 0.01). BD patients with more mixed or (hypo)manic episodes had a lower likelihood of libido loss and arousal/orgasmic disturbances (p < 0.01), respectively. Higher levels of subthreshold depressive symptoms increased by 20% the odds of sexual interest/frequency dysfunctions (p < 0.05), and up to 60% regarding orgasmic disturbances (p < 0.01)., Conclusions: Sexual functioning may be a useful proxy of illness severity as well as a relevant dimension to more deeply characterize BD patients. Further studies are warranted to replicate our findings, to evaluate temporal associations between sexual dysfunctions and illness severity across the BD mood and treatment spectrums and to explore neurobiological underpinnings of these associations., (© 2022 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.)

Tin-halide perovskites (THPs) have emerged as promising lead-free perovskites for photovoltaics and photocatalysis applications but still fall short in terms of stability and efficiency with respect to their lead-based counterpart. A detailed understanding of the degradation mechanism of THPs in a water environment is missing. This Letter presents ab initio molecular dynamics (AIMD) simulations to unravel atomistic details of THP/water interfaces comparing methylammonium tin iodide, MASnI 3 , with the lead-based MAPbI 3 . Our results reveal facile solvation of surface tin-iodine bonds in MASnI 3 , while MAPbI 3 remains more robust to degradation despite a larger amount of adsorbed water molecules. Additional AIMD simulations on dimethylammonium tin bromide, DMASnBr 3 , investigate the origins of their unprecedented water stability. Our results indicate the presence of amorphous surface layers of hydrated zero-dimensional SnBr 3 complexes which may protect the inner structure from degradation and explain their success as photocatalysts. We believe that the atomistic details of the mechanisms affecting THP (in-)stability may inspire new strategies to stabilize THPs.

The synthesis and characterization of a family of indene-C 60 adducts obtained via Diels-Alder cycloaddition [4 + 2] are reported. The new C 60 derivatives include indenes with a variety of functional groups. These adducts show lowest unoccupied molecular orbital energy levels to be at the right position to consider these compounds as electron-transporting materials for planar heterojunction perovskite solar cells. Selected derivatives were applied into inverted (p-i-n configuration) perovskite device architectures, fabricated on flexible polymer substrates, with large active areas (1 cm 2 ). The highest power conversion efficiency, reaching 13.61%, was obtained for the 6'-acetamido-1',4'-dihydro-naphtho[2',3':1,2][5,6]fullerene-C 60 ( NHAc-ICMA ). Spectroscopic characterization was applied to visualize possible passivation effects of the perovskite's surface induced by these adducts., Competing Interests: The authors declare no competing financial interest., (© 2021 American Chemical Society.)

First-principles molecular dynamics (FPMD) represents a valuable tool to probe dynamical properties of metal-halide perovskites (MHPs) which are key to their success in optoelectronic devices. Most FPMD studies rely on generalized gradient approximation (GGA) functionals for computational efficiency matters, while hybrid functionals, although computationally demanding, are usually needed to accurately describe structural and electronic properties of MHPs. This Letter reports FPMD simulations on CsPbI 3 based on the hybrid PBE0 functional. Our results demonstrate that PBE0 leads to lattice parameters and phonon modes in excellent agreement with experimental data, while GGA results overestimate the lattice parameter and the electronic band gap and underestimate the phonon energies. Our FPMD results also shed light on anharmonic effects and double-well instabilities in the octahedral tilting, highlighting a lowered free energy barrier for PBE0 and farther separated potential wells. Our results suggest that hybrid functionals are required to accurately describe crystal structure, lattice dynamics, and anharmonicity in MHPs.

Organic halide salt passivation is considered to be an essential strategy to reduce defects in state-of-the-art perovskite solar cells (PSCs). This strategy, however, suffers from the inevitable formation of in-plane favored two-dimensional (2D) perovskite layers with impaired charge transport, especially under thermal conditions, impeding photovoltaic performance and device scale-up. To overcome this limitation, we studied the energy barrier of 2D perovskite formation from ortho-, meta- and para-isomers of (phenylene)di(ethylammonium) iodide (PDEAI 2 ) that were designed for tailored defect passivation. Treatment with the most sterically hindered ortho-isomer not only prevents the formation of surficial 2D perovskite film, even at elevated temperatures, but also maximizes the passivation effect on both shallow- and deep-level defects. The ensuing PSCs achieve an efficiency of 23.9% with long-term operational stability (over 1000 h). Importantly, a record efficiency of 21.4% for the perovskite module with an active area of 26 cm 2 was achieved., (© 2021. The Author(s).)