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Effects of oral supplementation of probiotics on body weight and visceral fat in obese patients: a meta-analysis and systematic review

Scientific Reports Manhou Guo, Jiaxin Li, Leyan Zhang et al. Feb 21, 2025 DOI: 10.1038/s41598-025-90820-8

Impact of disorder on the exciton dynamics of an open quantum battery

The Journal of Chemical Physics Zohreh Khodadad, Jalal Tarabishi, Gabriel Hanna Feb 21, 2025 DOI: 10.1063/5.0247924

Quantum batteries (QBs) have garnered attention as candidates for energy storage devices due to their inherent quantum advantages over classical electrochemical batteries. However, owing to the vulnerability of quantum resources to disorder, the ability of a charged QB to effectively store and discharge energy may be adversely affected by mechanical motions, thermal fluctuations, impurities, and defects in the QB. In this connection, we study the effects of (i) Gaussian static disorder, Gaussian white noise, and Gaussian colored noise in the onsite energies and electronic couplings and (ii) periodic oscillations in the electronic couplings on the exciton storage efficiency and exciton discharge rate of an open excitonic QB model—an open quantum system that stores and discharges excitons. To efficiently average over the many possible noise realizations, we employ an accurate mixed quantum–classical dynamics method that treats the QB quantum mechanically and the thermal baths in a classical-like way. The results reveal that the exciton storage efficiency decreases as the disorder strength increases, with static disorder causing the largest reductions followed by colored noise and white noise. In contrast, the exciton discharge rate remains mainly unaffected by the different types of disorder, even under very strong disorders. Moreover, depending on the model parameters, the incorporation of periodic oscillations into the electronic couplings could either enhance, have no significant effect on, or decrease the exciton discharge rate. Overall, our study elucidates the effects of different types of disorder and inter-site vibrations on the exciton dynamics in a charged QB, thereby shedding light on the importance of environmental noise engineering and mitigation in open QBs.

Multi-level quality assessment of United States COVID-19 epidemiological surveillance

PLoS ONE Megan S. Irgens, Riley M. O’Neill, John M. Ruiz Feb 21, 2025 DOI: 10.1371/journal.pone.0319263

Although the coronavirus disease 2019 (COVID-19) tasked United States (U.S.) health departments with tracking and informing disease mitigation efforts, there has been no national assessment of public COVID-19 data quality. The current study aimed to illustrate U.S. COVID-19 reporting quality by examining epidemiological surveillance from U.S. health departments in 50 states and the District of Columbia between July and August 2020 along five central quality dimensions: timeliness, reliability, completeness, accuracy, and accessibility. A follow-up assessment was conducted 19 months later for a subset of states. Results broadly demonstrated that the quality of COVID-19 data reporting was significantly heterogenous. States varied in timeliness of initial data reports (median: 3/2/2020, minimum: 9/29/2019, maximum: 4/20/2020). Most states (56.8%) did not indicate sources of data for their official published reports. In assessing for 10 standard variables from the Centers for Disease Control and Prevention (CDC), states widely differed in granularity of reported variables and no state health department reported data for all CDC surveillance variables (e.g., race, ethnicity, sex). Most same-day comparisons of state-specific counts reported by the CDC differed from respective state health departments (cases: 84.3% differed; deaths: 68.6% differed). Follow-up examination indicated improvements in reliability, accuracy, and accessibility, but issues in data source verification and completeness persisted. Authors conclude with recommendations to improve disease mitigation efficiency and improve public trust in health protection efforts: establish formal reporting guidelines; standardize operational definitions for key disease variables; and, require health departments to publicly identify sources of reported data.

Evolution and vulnerability analysis of global photovoltaic industry chain trade pattern

Scientific Reports Chao Ding, Xiaobei Ren Feb 21, 2025 DOI: 10.1038/s41598-025-90234-6

Abstract As global energy demand increases, photovoltaic power generation has become the solution to the energy conundrum. Based on global photovoltaic product trade data from 2000 to 2023, this paper examines the development of photovoltaic industry chain trade pattern and impact of PageRank centrality top 10% node failures on network vulnerability. It accomplishes this by employing hypothetical assault strategies and intricate networks. Research has shown that: ① The trade pattern of PV industry chain has undergone profound changes. The trend of multipolarization is becoming more and more obvious. China’s position in each link of the industry chain is increasingly prominent. ② The vulnerability of the PV industry chain network shows a weakening trend. The vulnerability of upstream and midstream networks is more stable. The destruction resistance of the downstream network has been improved. Fluctuation of the node impact on the network structure has weakened. ③ There is a distinct gradient of susceptibility in PV industrial chain. The vulnerability of the downstream is relatively low, followed by the midstream. The vulnerability of the upstream is relatively high.

Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware

The Journal of Chemical Physics Danny Perez, Aidan Thompson, Stan Moore et al. Feb 21, 2025 DOI: 10.1063/5.0249193

The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of accuracy, atom count (spatial scale), and duration (temporal scale). Since the mid-2000s, computer platforms have, however, failed to provide strong scaling for MD, as scale-out central processing unit (CPU) and graphics processing unit (GPU) platforms that provide substantial increases to spatial scale do not lead to proportional increases in temporal scale. Important scientific problems therefore remained inaccessible to direct simulation, prompting the development of increasingly sophisticated algorithms that present significant complexity, accuracy, and efficiency challenges. While bespoke MD-only hardware solutions have provided a path to longer timescales for specific physical systems, their impact on the broader community has been mitigated by their limited adaptability to new methods and potentials. In this work, we show that a novel computing architecture, the Cerebras wafer scale engine, completely alters the scaling path by delivering unprecedentedly high simulation rates up to 1.144 M steps/s for 200 000 atoms whose interactions are described by an embedded atom method potential. This enables direct simulations of the evolution of materials using general-purpose programmable hardware over millisecond timescales, dramatically increasing the space of direct MD simulations that can be carried out. In this paper, we provide an overview of advances in MD over the last 60 years and present our recent result in the context of historical MD performance trends.

Effect of layering characteristics on compressive mechanical properties and damage mechanisms of rocks: Experiments and models

PLoS ONE Chong Chen, Aixiang Wu, Shaoyong Wang et al. Feb 21, 2025 DOI: 10.1371/journal.pone.0318603

The investigation of layered rock mechanical properties is important for rock stability analysis. To examine the effects of layer inclination angle (LIA) and layer thickness (LT) on the compressive mechanical properties and damage mechanism of layered rock, this paper proposes a new method of preparing layered rock specimens using similar materials and conducting uniaxial compression tests. At the same time, PFC2D numerical analysis software is used to establish the discrete element numerical model of layered rock under uniaxial compression to deepen its microscopic damage mechanism. The results show that the LIA significantly affects the anisotropic mechanical properties of the rock, and the different LIA lead to significant differences in the crack extension paths and failure modes, which can be summarized into four types of cracks and four failure modes. The increase in LT under the effect of different LIA shows different mechanisms of action, which is enhanced in 0° and 90°, weakened in 45° and 75°, and insignificant in 15°, 30° and 60°. In addition, the expansion of micro-cracks in layered rocks are all dominated by interlayer shear cracks first, and then conduct to the rock portion to tensile cracks. The findings of this research offer valuable insights for stability assessment and design of layered rock structures in engineering applications.

Insights into metabolic changes during epidermal differentiation as revealed by multiphoton microscopy with fluorescence lifetime imaging

Scientific Reports Monika Malak, Chen Qian, Jeemol James et al. Feb 21, 2025 DOI: 10.1038/s41598-025-90101-4

Abstract Rapid developments in the field of organotypic cultures have generated a growing need for effective and non-invasive methods for quality control during tissue development. In this study, we correlate metabolic changes with epidermal differentiation and demonstrate that multiphoton microscopy with fluorescence lifetime imaging (MPM-FLIM) can be applied to monitor epidermal differentiation of keratinocytes with respect to proliferative and differentiated states. In a 2D keratinocyte tissue culture model, increased expression of differentiation markers keratin-1 and keratin-10 was induced with calcium supplementation. An accompanying shift from glycolysis to mitochondrial respiration was detected in metabolic flux assays. Analysis of MPM-FLIM images acquired at 750 nm and 900 nm excitation revealed a decreased relative fraction of intracellular NADH and FAD after high calcium treatment, consistent with increased oxidative phosphorylation. Epidermal differentiation could be monitored over a 96 h period. Discrimination analysis based on k-means clustering generated clusters that correlated well with the duration of high Ca2+ treatment, suggesting that MPM-FLIM can provide useful parameters for monitoring keratinocyte differentiation.

Environment-limited transfer of angular momentum in Bose liquids

The Journal of Chemical Physics Alberto Cappellaro, Giacomo Bighin, Igor Cherepanov et al. Feb 21, 2025 DOI: 10.1063/5.0253451

Impurity motion in a many-body environment has been a central issue in the field of low-temperature physics for decades. In bosonic quantum fluids, the onset of a drag force experienced by point-like objects is due to collective environment excitations, driven by the exchange of linear momentum between the impurity and the many-body bath. In this work we consider a rotating impurity, with the aim of exploring how angular momentum is exchanged with the surrounding bosonic environment. In order to elucidate these issues, we employ a quasiparticle approach based on the angulon theory, which allows us to effectively deal with the non-trivial algebra of quantized angular momentum in the presence of a many-body environment. We uncover how impurity dressing by environmental excitations can establish an exchange channel, whose effectiveness crucially depends on the initial state of the impurity. Remarkably, we find that there is a critical value of initial angular momentum, above which this channel effectively freezes.

Impact of digital health on the quality of primary care for people with chronic noncommunicable diseases: A scoping review protocol

PLoS ONE Pedro Bezerra Xavier, Ísis de Siqueira Silva, Renan Cabral de Figueiredo et al. Feb 21, 2025 DOI: 10.1371/journal.pone.0316278

Background Chronic Non-Communicable Diseases (NCDs) represent a significant global challenge, especially in low- and middle-income countries. The introduction of digital health in Primary Health Care (PHC) has the potential to improve the quality of care for people with NCDs by offering tools such as telemedicine, mobile applications and other information and communication technologies. The aim of this study is to identify and map global experiences of using Information and Communication Technologies (ICTs) in primary care for non-communicable diseases and assess their impact on the quality of care in PHC. Methods This study presents a scoping review protocol based on the Joanna Briggs Institute criteria and the PRISMA-ScR guidelines. The review will be carried out in nine stages, including defining the aim and research questions, developing inclusion and exclusion criteria, and searching, selecting, extracting and analyzing the evidence. The databases consulted include MEDLINE/PubMed, JBI Evidence Synthesis and Open Science Framework. Results The review will identify and map global experiences in the use of ICTs in primary care for NCDs and assess their impact on the quality of care in PHC. It is hoped to find studies that address the use of digital technologies for early detection, management and follow-up of NCDs, as well as their integration with traditional health systems. Conclusions The integration of digital technologies into PHC has the potential to improve the quality of care, but it can also accentuate inequities. It is necessary to consider digital health literacy, access to tools, and legal and ethical aspects of data protection. The review will highlight the need for robust policies and adequate infrastructure to support the effective implementation of digital health in PHC.

An in-vitro assessment of the irrigants and irrigation protocols effect on the ProRoot MTA marginal leakage in the furcal perforations

Scientific Reports Ghaffar Dayyoub, Mouhammad Al-Tayyan, Yasser Alsayed Tolibah et al. Feb 21, 2025 DOI: 10.1038/s41598-025-90841-3

Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings

The Journal of Chemical Physics Zijian Gan, Saba Mahmoodpour, Camryn J. Gloor et al. Feb 21, 2025 DOI: 10.1063/5.0250874

Coexistence of excitons and free charge carriers can complicate conventional spectroscopic studies of transport mechanisms in layered perovskite solar cells. Because of their large concentrations and absorbance cross sections, excitons tend to dominate spectroscopic signals and obscure observations of free charges in this class of systems. To investigate the effects of interstitial organic molecules on charge transport in photovoltaic devices, we apply a newly developed four-pulse transient grating method with photocurrent detection to layered perovskites possessing a range of quantum well thicknesses. In this method, a phase-stabilized “pump” pulse-pair photoexcites a carrier density grating in the active layer of a photovoltaic cell, whereas transport is time-resolved using the carrier density grating generated by a subsequent “probe” pulse-pair. Carrier diffusion mechanisms are revealed by measuring the recombination-induced nonlinear response of the device while varying the delay between pulse-pairs and phase difference between density gratings. Like drift velocity dispersion, our data suggest that encounters with inorganic–organic interfaces broaden the range of diffusivities in addition to skewing the distributions toward slower transit times. Rather than tunneling through the potential energy barriers associated with the organic material, the experimental measurements support a physical picture in which the photoexcited carriers traverse circuitous paths through the active layer while occupying the phases of the thickest quantum wells.

Comparative efficacy of different antihypertensive drug classes for stroke prevention: A network meta-analysis of randomized controlled trials

PLoS ONE Ding Yu, Jun-xia Li, Yuan Cheng et al. Feb 21, 2025 DOI: 10.1371/journal.pone.0313309

Objective The study aimed to compare the effectiveness of various antihypertensive drugs in preventing strokes in hypertensive patients. Methods We conducted a comprehensive search of PubMed, Embase, the Cochrane Library, and ClinicalTrials.gov to identify randomized controlled trials (RCTs) investigating the efficacy of antihypertensive drugs in stroke prevention from inception until April 2023. A network meta-analysis in a Bayesian framework was performed using the random-effects model. Results This study included 88 RCTs involving 487,076 patients to investigate the effects of antihypertensive drugs in preventing stroke. Among these trials, 58 RCTs specifically focused on comparing the impact of such drugs on hypertensive subjects. In overall population, Angiotensin-converting enzyme inhibitor (ACEIs), Angiotensin receptor blockers (ARBs), Calcium channel blockers (CCBs), and Diuretics (DIs) demonstrated superiority over placebo in in reducing stroke, all-cause mortality, and cardiovascular mortality. CCBs and DIs outperformed β adrenergic receptor blockers (BBs), ACEIs, and ARBs in stroke reduction. However, when focusing on hypertensive patients, ACEIs, CCBs, and DIs proved superior to placebo in reducing stroke, all-cause mortality, and cardiovascular mortality. ARBs reduced stroke and all-cause mortality but lacked efficacy in reducing cardiovascular mortality. Of the various CCB subclasses, only the Dihydropyridines displayed efficacy in preventing stroke, all-cause mortality, and cardiovascular mortality. Among diuretic subclasses, thiazide-type DIs exhibited no efficacy in preventing all-cause mortality. ACEIs+CCBs were more effective than ACEIs or ARBs monotherapy in reducing stroke, more effective than ACEIs, ARBs, CCBs, or DIs monotherapy in reducing all-cause mortality, and more effective than ARBs in reducing cardiovascular mortality. Conclusion These findings suggest that ACEIs, dihydropyridine CCBs, and thiazide-like diuretics may provide superior prevention against stroke, all-cause mortality, and cardiovascular mortality in hypertensive patients. Combinations of ACEIs and CCBs may provide enhanced protection of stroke than ACEIs or ARBs monotherapy.

Exploring the efficiency of chemically activated palm frond carbon in heavy metal adsorption a modeling approach

Scientific Reports W. A. Hammad, M. A. Darweesh, Basant Eweida et al. Feb 21, 2025 DOI: 10.1038/s41598-025-89047-4

Abstract The industry’s unregulated discharge of unprocessed trash is a major contributor to environmental contamination. Drinking water contaminated by heavy metals is a serious environmental and public health problem. Cadmium (Cd (II)) is one heavy metal frequently found in wastewater. Adsorption is the most widely used method for treating water contaminated with heavy metals due to its great performance, affordability, and ease of use. This work examined the potential for heavy metal adsorption in palm fronds, a chemically treated agricultural waste, using H3PO4-derived activated Carbon (also known as chemically treated Carbon from palm fronds, or CTCPFs) for Cd(II) adsorption. Extensive batch tests investigated the effects of pH, initial metal concentration, dosage of CTCPFs, and contract duration on adsorption at room Temperature (25 ± 1 °C). Using BET techniques, the surface area and porosity of the sample were measured, and the surface morphology was examined using SEM. FT-IR and XRD measurements were made. After 90 min, 99.65% of the Cd (II) had been removed. Cd (II) was efficiently adsorbed by CTCPFs (> 99%) at pH = 5,C0 = 50 mg/l, CTCPFs dosage 1 g /250 ml at 45 ℃ and contact time 90 min. According to the findings, CTCPFs are a cost-effective, efficient, and environmentally friendly adsorbent that can treat heavy metal-contaminated industrial wastewater as impure water. They also show promise in removing Cd (II) under neutral conditions.

Transient Raman observation and bond properties of a mixed dihalide radical anion in water

The Journal of Chemical Physics Ireneusz Janik, Susmita Bhattacharya, G. N. R. Tripathi Feb 21, 2025 DOI: 10.1063/5.0245884

An elusive short-lived mixed dihalide radical anion (BrCl·−), produced in water by radiation-induced reactions, has been observed and analyzed by time-resolved resonance Raman spectroscopy (TRRR) and density functional theory. The Raman spectrum of the radical consists of a prominently enhanced stretching vibration, represented by a band at 212 cm−1 and its overtones. Calculations by range-separated hybrid density functionals (ωB97x and LC-ωPBE) reproduce the experimental vibrational frequency well, with a corresponding bond length of 2.713 (±0.028) Å. A first order anharmonicity of ∼1.42 cm−1 determined for the Br–Cl stretching mode in the radical suggests a convergence of vibrational states at an energy of ∼1.01 eV, using the Birge–Sponer extrapolation. This value, estimated for the radical confined in the solvent cage, compares fairly well with the calculated gas-phase energy, 1.06 eV, required for the radical to dissociate into Br· and Cl− fragments. The Raman detection of a closely related radical, ICl·−, in water was unsuccessful. The reaction pathways and equilibria have been analyzed to discuss the observability of mixed dihalide and analogous radical species.

Post-exercise differential response of central and brachial blood pressure in patients with coronary artery disease: A randomized crossover trial

PLoS ONE João Luís Marôco, Vitor Angarten, Rita Pinto et al. Feb 21, 2025 DOI: 10.1371/journal.pone.0317212

The post-exercise hypotension response is controversial among patients with coronary artery disease (CAD). Factors behind this disparity may include post-exercise differential effects on central and brachial blood pressure (BP), exercise intensity and inter-individual variability. Thus, we investigate group and individual central and brachial BP responses 5, 15 and 30-min after combined exercise of different intensities in participants with and without CAD. Seventeen participants with stable CAD and eighteen aged-matched controls (52–81 years) completed an acute bout of high and moderate-intensity combined exercise. Brachial and central systolic (cSBP) pressures were assessed via oscillometry and carotid tonometry, respectively. Central pulse wave velocity was also measured. Group mean changes were examined with linear mixed models, and bSBP and cSBP post-exercise individual responsiveness quantified via the region of practical equivalence and highest density interval, a Bayesian decision rule. Regardless of exercise intensity, cSBP was persistently increased during recovery in participants with CAD (difference 30 –baseline (d30-bas) = 10, 95% CI: 4 to 17 mmHg, p = 0.001) but reduced in controls (d30-bas = -13, 95% CI: -19 to -7 mmHg, p = 0.003). bSBP was unchanged in both groups (CAD: d30-bas = 1, 95% CI: -3 to 6 mmHg, p = 0.995, control: d30-bas = -4, 95% CI: -2 to 8 mmHg, p = 0.999). Most participants with CAD exhibited sustained elevations in cSBP (n = 10), while most controls were post-exercise hypertensive responders (n = 11) with changes >|5| mmHg. We found differential post-exercise effects on central and brachial BP independent from combined exercise intensity but not clinical population. Clinical trials.gov registration ID: NCT06617117

Novel strategy for whole-genome sequencing of hepatitis A virus using NGS illumina technology and phylogenetic comparison with partial VP1/2A genomic region

Scientific Reports Paola Sicilia, Anabella Clara Fantilli, Facundo Cuba et al. Feb 21, 2025 DOI: 10.1038/s41598-025-91116-7

Selective adsorption mechanism of a new combined collector on the surfaces of quartz and potassium feldspar

The Journal of Chemical Physics Caixia Li, Yi Xu, Mingxuan Dou et al. Feb 21, 2025 DOI: 10.1063/5.0253327

This study presents a novel methodology for the separation of quartz and feldspar under neutral and weakly alkaline conditions. Ethyl-bis(dodecyl dimethyl ammonium bromide) (Gemini) is introduced as a new collector in the flotation process, combined with sodium oleate (NaOL) to enhance separation efficiency. The investigation focuses on the adsorption mechanism of these combined collectors on mineral surfaces. While the individual collectors, Gemini and NaOL, were ineffective in differentiating between quartz and feldspar, their combination resulted in significantly improved separation outcomes. Flotation tests indicated that at a pulp pH of 7, with Gemini and NaOL at concentrations of 12 × 10−5 mol l−1 and molar ratios of 1:1 and 1:2, the flotation recovery of quartz was 46.51% and 40.57% higher than that of potassium feldspar, respectively. Zeta potential measurements, Fourier transform infrared spectroscopy, x-ray photoelectron spectroscopy analyses, and molecular dynamics simulations demonstrate that the Gemini collector predominantly influences the flotation performance of quartz and feldspar. NaOL molecules do not directly adsorb onto the quartz surface; instead, they co-adsorb via electrostatic interactions with Gemini, which minimally affects the interaction dynamics. In contrast, NaOL preferentially adsorbs onto the aluminum, silicon, and other reactive sites on the feldspar surface through its –COO functional group, leading to competitive adsorption with Gemini and consequently diminishing Gemini’s effectiveness on feldspar. This study elucidates the selective separation mechanism of quartz and feldspar using Gemini and NaOL and aims to provide insights into employing combined collectors in diverse separation scenarios to enhance quartz quality.

Compliance with smoke-free laws in hospitality venues in Ethiopia: A cross-sectional observational study in 10 cities

PLoS ONE Wakgari Deressa, Selamawit Hirpa, Terefe Gelibo Argefa et al. Feb 21, 2025 DOI: 10.1371/journal.pone.0319079

Background The 2019 Ethiopia’s comprehensive tobacco control proclamation mandates 100% smoke-free public places and workplaces. Despite the proclamation, compliance remains uncertain, particularly at hospitality venues (HVs). The aim of this study was to evaluate the extent of compliance with smoke-free laws in HVs and to also understand the factors associated with non-compliance. Methods This cross-sectional observational study was conducted in 10 cities in Ethiopia—Addis Ababa, Adama, Assosa, Bahir Dar, Dire Dawa, Gambella, Harar, Hawassa, Jigjiga, and Semera-Logia -between December 5th and 28th, 2022. Data were collected electronically using smartphones, utilizing a pre-tested, standardized checklist and covert observation. The subjects were selected through multi-stage cluster sampling. A total of 1,370 HVs (hotels, restaurants, bars, bars and restaurants, café and restaurants, butcher houses and restaurants, groceries, and nightclubs/ lounges) were observed. Specific and composite compliance indicators were computed for indoor and outdoor spaces. Poisson regression analyses identified factors associated with indoor active smoking and non-compliance. Statistical significance was set at P<0.05. Data were analyzed using SPSS version 26. Results Among the 1,370 HVs included in this study, 1,368 had indoor spaces, 327 had both indoor and outdoor spaces, and two had only outdoor spaces. Active smoking was observed in 32.2% (95% CI:30–35) of indoor HVs, with the highest rates in nightclubs/lounges (68.6%) and bars (65.7%). Semera-Logia reported the highest prevalence of active smoking (70.4%). Adherence with ‘no smoking’ signage was low (35.2%), while ashtrays, lighters, and designated smoking areas (DSAs) were rarely present. Outdoor active smoking was observed in 46.5% (95% CI:41–52) of HVs. Only 12.8% of indoor spaces were fully adherent to the smoke-free law requirements. Venues in Semera-Logia were over twice as likely to have active smoking (adjusted prevalence ratio [aPR]: 2.71; 95% CI: 2.00–3.66) compared to Addis Ababa. Bars and nightclubs/lounges had significantly higher prevalence of active smoking than cafés/restaurants. ‘No smoking’ signs were associated with reduced prevalence of indoor active smoking (aPR: 0.77; 95% CI: 0.67–0.89), while smoking within a 10-meter range (aPR: 2.67; 95% CI: 2.13–3.32), the presence of lighters (aPR: 1.69; 95% CI: 1.41–2.02), and the sale of tobacco products (aPR: 1.58; 95% CI: 1.34–1.86) were all associated with higher prevalence of indoor active smoking. Conclusion Compliance with ‘no active smoking’ and adherence to smoke-free laws in HVs remain low, particularly in bars, nightclubs/lounges, and Semera-Logia, with high rates of active smoking both indoors and outdoors. Enhanced enforcement and targeted are needed to educate the public and HV owners about the risks of SHS and the importance of tobacco control laws.

Within-project and cross-project defect prediction based on model averaging

Scientific Reports Tong Li, Zhong Wang, Peibei Shi Feb 21, 2025 DOI: 10.1038/s41598-025-90832-4

Multi-center decomposition of molecular densities: A numerical perspective

The Journal of Chemical Physics YingXing Cheng, Eric Cancès, Virginie Ehrlacher et al. Feb 21, 2025 DOI: 10.1063/5.0245287

In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation of Iterative Stockholder Analysis (LISA) model [Benda et al., J. Chem. Phys. 156, 164107 (2022)]. We first provide a systematic derivation of various iterative solvers to find the unique LISA solution. In a subsequent systematic numerical study, we evaluate their performance on 48 organic and inorganic, neutral and charged molecules and also compare LISA to two other well-known ISA variants: the Gaussian iterative stockholder analysis and Minimum Basis Iterative Stockholder analysis (MBIS). The study reveals that LISA-family methods can offer a numerically more efficient approach with better accuracy compared to the two comparative methods. Moreover, the well-known issue with the MBIS method, where atomic charges obtained for negatively charged molecules are anomalously negative, is not observed in LISA-family methods. Despite the fact that LISA occasionally exhibits elevated entropy as a consequence of the absence of more diffuse basis functions, this issue can be readily mitigated by incorporating additional or integrating supplementary basis functions within the LISA framework. This research provides the foundation for future studies on the efficiency and chemical accuracy of molecular density partitioning schemes.