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Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on computing excitation energies with hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver. The latter removes the need to construct the entire electronic Hessian, improving computational efficiency when going toward larger molecules. We introduce a new superposition-state-based technique to compute Hessian-vector products and show that this approach is more resilient toward noise than our earlier gradient-based approach. We demonstrate the performance of the PE-UCCSD model on systems such as butadiene and para-nitroaniline in water and find that PE-UCCSD delivers comparable accuracy to classical PE-CCSD methods on such simple closed-shell systems. We also explore the challenges posed by hardware noise and propose simple error mitigation techniques to maintain accurate results on noisy quantum computers.

Both, molecular chemical reactions and transport of atoms in solid media are determined by the energy landscape in which the seemingly different processes take place. Chemical reactions can be described as cooperative translocation of two chemical entities on a common potential energy surface. Transport of atoms in a solid can be envisaged as the translocation of a single particle in the potential energy landscape of all other particles constituting the solid. The goal of this manuscript is to demonstrate common grounds but also distinct differences in the physico-chemical processes, their experimental quantification and their theoretical modelling. This work will span the range from the historical foundations all the way to the current challenges. While scientists at the beginning of the 20 th  century where commonly active in both fields, e. g., Wilhelm Jost has pioneered and shaped the field of transport in solids and reaction kinetics in Germany, the fields have drifted apart for the last 50 decades. It is now time to bring the fields together again. Ultimately, it is suggested that knowledge gained in the field of transport may in fact stimulate advancement in the field of molecular reactivity and vice versa. Here, the energy landscapes are pivotal for knowledge-based advancement., (© 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.)

Objective: The mucosal origin hypothesis in rheumatoid arthritis (RA) posits that inhalant exposures, such as cigarette smoke and crystalline silica (c-silica), trigger immune responses contributing to disease onset. Despite the established risk posed by these exposures, the mechanistic link between inhalants, lung inflammation, and inflammatory arthritis remains poorly understood, partly from the lack of a suitable experimental model. As c-silica accelerates autoimmune phenotypes in lupus models and is a recognized risk factor for several autoimmune diseases, we investigated whether c-silica exposure could induce RA-like inflammatory arthritis in mice., Methods: Two arthritis-prone mouse strains, BXD2/TyJ and HLA-DR4 transgenic (DR4-Tg), were exposed to c-silica or PBS via oropharyngeal instillation. Arthritis was evaluated by clinical signs and histopathology. Autoimmunity was further evaluated by serological analysis, including autoantibodies and cytokines and chemokines. Lung pathology was evaluated by histopathology and immunofluorescent staining for lymphocyte and macrophages., Results: C-silica exposure induced chronic pulmonary silicosis in all mice. In BXD2 mice, this was associated with rapid arthritis development, marked by synovitis, bone erosion, and elevated serum autoantibody levels targeting various antigens, including snRNP and citrullinated protein. Additionally, BXD2 mice exhibited inducible bronchus-associated lymphoid tissue (iBALT) formation and elevated autoantibodies in bronchoalveolar lavage fluid (BALF). Conversely, DR4-Tg mice had no significant arthritis, negligible autoantibody responses, and milder lung inflammation lacking iBALT., Conclusion: We introduce a novel model of c-silica-mediated inflammatory arthritis, creating a novel platform to unravel the molecular and cellular underpinnings of RA and advance understanding of the mucosal origin hypothesis., Competing Interests: Competing interests No competing interests to declare.

Introduction: The central autonomic network (CAN), which involves complex interconnected brain regions that modulate the autonomic nervous system, may be key to understanding higher risk for psychosocial and behavioral challenges in preterm neonates., Methods: We compared resting-state functional connectivity of the CAN in 94 healthy term-born controls and 94 preterm infants at term-equivalent age. In preterm infants, we correlated CAN connectivity with postmenstrual age (PMA). The preterm cohort underwent the Infant-Toddler Social and Emotional Assessment at 18-month follow-up, and these scores were correlated with CAN connectivity., Results: CAN connectivity at the amygdala (p < 0.001), hippocampus (p < 0.001), insula (p < 0.001), brainstem (p = 0.003), and thalamus (p = 0.032) was significantly higher in term (n = 94) than preterm (n = 94) neonates. In preterm neonates, CAN connectivity positively correlated with PMA at the thalamus (r = 0.438, p < 0.001), insula (r = 0.304, p < 0.001), precuneus (r = 0.288, p < 0.001), hippocampus (r = 0.283, p < 0.001), and amygdala (r = 0.142, p = 0.034). At 18-month follow-up (n = 30, mean age 19.8 ± 3.4 months), CAN connectivity at the insula was negatively correlated with externalizing behaviors (r = -0.529, p = 0.003)., Conclusion: In preterm neonates, the CAN evolves dynamically over the extrauterine third trimester and is measurably different compared to term-born neonates in ways that impact developmental outcomes. This is the first study to describe CAN connectivity using resting-state functional MRI in large cohort of term and preterm neonates and to report an association of CAN connectivity and behavioral outcomes., (© 2025 S. Karger AG, Basel.)

An analysis of 1771 Canadian adults who smoke or used to smoke cigarettes was conducted using data from the 2022 International Tobacco Control Four Country Smoking and Vaping Survey. Using weighted data, we estimated the prevalence of Canadian adults who tried to quit smoking between 2020 and 2022, and the use of a nicotine vaping product (NVP) and the flavours and devices used most often at their most recent quit attempt. Overall, 36.5% made a quit attempt; of those, 19.4% used an NVP. Those who were younger and quit smoking were more likely to have used an NVP. Prefilled cartridges or pods (36.3%) and fruit flavours (39.5%) were used most frequently., Competing Interests: KMC has served and continues to serve as a paid expert witness in litigation against cigarette manufacturers. GTF has served as an expert witness or consultant for governments defending their country’s tobacco policies or regulations in litigation and was a member of the Health Canada Vaping Products Scientific Advisory Group (2017–2020; unpaid). All other authors have no conflicts of interest to declare.

Introduction: This study examined prevalence and correlates of self-reported negative side effects from nicotine vaping product (NVP) use among people who currently or recently vape., Methods: This cross-sectional study analysed data from 3906 adults (aged 18+ years) from the 2020 ITC Four Country Smoking and Vaping Survey (Canada, US, England and Australia) who reported they had ever smoked cigarettes and were either currently vaping daily/weekly or had vaped in the last month. Participants were asked about experiencing and seeking medical advice for any negative side effects from vaping in the past month. Logistic regressions were used to estimate prevalence and identify correlates., Results: Overall, 87.1 % reported no negative side effects from vaping. The most common side effects were throat irritation (5.8 %), cough (5.5 %), and mouth irritation (4.1 %). The top two that led to seeking medical advice were: mouth irritation (46.8 %) and loss of taste (45.2 %). Those more likely to self-report side effects were younger, male, currently smoking (vs quit), vaping for <6 months (vs >1 year), using disposables or cartridges/pods (vs tanks), using vapes with nicotine (vs without nicotine), using menthol/mint flavour (vs sweet flavour), currently smoking (vs quit), believing vaping causes various diseases (e.g., heart disease), and believing that vaping is equally/more harmful than smoking., Conclusion: Negative side effects associated with NVP use were rare and mainly minor in all four countries. Shorter duration of vaping, concurrent smoking while vaping and perceptions of greater vaping harms relative to smoking were associated with more reported negative side effects attributed to vaping., Competing Interests: Declaration of Competing Interest Dr. Cummings has served as a paid expert witness in litigation filed against cigarette manufacturers. None of the other authors has any conflict of interest to declare., (Copyright © 2024 The Author(s). Published by Elsevier B.V. All rights reserved.)

Background: Quitting smoking is difficult and many people who smoke experience cessation fatigue (CF) as a result of multiple failed attempts. This study examined the association of CF with making and sustaining a smoking quit attempt., Methods: Data analysed were 4,139 adults (aged 18 years or older) who smoked daily or weekly and participated in the 2018 and 2020 International Tobacco Control Four Country Smoking and Vaping Surveys (ITC 4CV) conducted in Australia, Canada, England, and the US. CF was assessed at baseline using a single question: "To what extent are you tired of trying to quit smoking?" with response options: "Not at all tired"; "Slightly tired"; "Moderately tired"; "Very tired"; or "Extremely tired". We used binary logistic regression models to test the hypothesis that baseline CF would predict lower odds of both making a quit attempt and sustaining abstinence for a month or longer at follow-up adjusted for socio-demographic and smoking/vaping-related covariates., Results: Persons who currently smoked and reported at least some CF were more likely to make a quit attempt, but less likely to sustain abstinence for at least one month, than those who reported no CF. These associations were independent of socio-demographic variables, and they did not differ by country., Conclusion: Contrary to expectation, CF was positively associated with making a quit attempt and non-linearly associated with lower rates of sustained abstinence at follow-up. While these findings should be replicated, they suggest that people with CF may benefit from targeted support to remain abstinent after a quit attempt., 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 © 2024 The Author(s). Published by Elsevier Ltd.. All rights reserved.)