bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparing search algorithms on the retrosynthesis problem
Authors: Roucairol Milo , Cazenave Tristan 
Published: June 2024

AbstractIn this article we try different algorithms, namely Nested Monte Carlo Search and Greedy Best First Search, on AstraZeneca's open source retrosynthetic tool : AiZynthFinder. We compare these algorithms to AiZynthFinder's base Monte Carlo Tree Search on a benchmark selected from the PubChem database and by Bayer's chemists. We show that both Nested Monte Carlo Search and Greedy Best First Search outperform AstraZeneca's Monte Carlo Tree Search, with a slight advantage for Nested Monte Carlo Search while experimenting on a playout heuristic. We also show how the search algorithms are bounded by the quality of the policy network, in order to improve our results the next step is to improve the policy network.
What happened to my Index Medicus?
Authors: Banchik Lillian Harvey , Gray Brenda 
Published: June 2024

AbstractFrom its first printing in 1879 to when publication ceased in 2004, the Index Medicus had proved invaluable for persons wishing to conduct healthcare‐related research. With the loss of this resource and the rapid expansion of alternative, online sources, it is vital that persons understand how to appropriately search for and use this information. The purpose of this review is to outline the information sources available, discuss how to use current search technology to best obtain relevant information while minimizing nonproductive references, and give the author's opinion on the reliability of the various informational sources available. Topics to be discussed will include Medical Subject Headings and PICO searches and sources ranging from the National Library of Medicine and Cochrane Reviews to Wikipedia and other sites, such as associations and commercial interest sites.
Clinical assessment of novel nanofibrous dressings for cutaneous leishmaniasis: A trial‐based study
Authors: Bagheri Amir , Norouzi Mohammad‐Reza , Ghasemi‐Mobarakeh Laleh , Hejazi Seyed Hossein , Fesharaki Mehrafarin 
Published: June 2024

AbstractThe burden of cutaneous leishmaniasis, characterized by skin lesions from Leishmania parasites, has prompted a shift from traditional antimonial treatments to alternative therapies due to concerns over drug resistance and toxicity. This study heralds a novel multi‐layered wound dressing embedded with amphotericin B (AMB) in polyvinyl alcohol (PVA) nanofibers, designed to deliver controlled drug release. Fabrication involved conventional and needleless electrospinning, with the latter producing nanofibers (N‐PVA‐AMB) with a larger diameter of 550 nm compared to 230 nm for conventional (PVA‐AMB), resulting in a more sustained release of 55% over 65% for PVA‐AMB after 50 min. A pilot clinical trial demonstrated significant healing in patients with non‐healing ulcers within 4 weeks of treatment using the AMB‐loaded dressing. The dressing's unique composition not only facilitates painless application but also promotes efficient moisture transfer, enhancing wound healing and providing a barrier against infection. This innovative dressing addresses the challenges of pain during dressing changes and microbial contamination, marking a significant advancement in cutaneous leishmaniasis treatment and offering a practical alternative to conventional therapies.
Asymmetric electronic deformation in graphene molecular capacitors
Authors: Salehfar S. , Azami S. M. 
Published: June 2024

AbstractAsymmetric deformation density analysis is applied on bilayer graphene flakes as molecular capacitors to identify the extent of asymmetric distribution of electrons and holes when exposed to bias voltage. Three triangular, orthorhombic, and hexagonal symmetries for graphene flakes are considered in two sizes and electric field potential is applied along the vector perpendicular to graphene flakes' plane to simulate 1–4 V as the bias voltage applied to molecular‐scale capacitors The number of electrons responsible for asymmetric distribution of electrons and holes, and occupied to virtual transfer are calculated, and electric field deformation density analysis is also performed that shows distributions of electrons and holes are quite asymmetric for the orthorhombic symmetry, while for the other symmetries, they are almost image of each other. It was found that isosurfaces of deformation density distribution possess a multilayer structure and accretion and depletion of electrons can be taken place between flakes or outside the parallel flakes, and it is shown that bias voltage is able to significantly remove symmetry of electrons and holes distribution. Inspection of molecular orbitals showed that electric field could change the energetic order of molecular orbitals, so that occupancy inversion is occurred for the orthorhombic systems that is responsible for their extraordinary properties.
Self‐Sustained‐Release Strategy Realizes Colloid Oriented Assembly to Fabricate Prussian Blue with Hierarchical Structure
Authors: Li Hang , Hu Ye , Su Mengfei , Zhang Chunyan , Gao Feng , Lu Qingyi 
Published: June 2024

AbstractThe controlled self‐assembly of nanomaterials has been a great challenge in nanosynthesis, especially for hierarchical architectures with high complexity. Particularly, the structural design of Prussian blue (PB) series materials with robustness and fast nucleation is even more difficult. Herein, a self‐sustained‐release strategy based on the slow release of metal ions from coordination ions is proposed to guide the assembly of PB crystals. The key to this strategy is the slow release by ligand, which can create ultra‐low concentrations of metal ions so as to provide the possibility to realize the surface charge manipulation of PB primary colloids. By adding electrolyte or changing the polarity of the solution, the surface charge regulation of PB colloid is realized, and the PB hierarchical structures with branch fractal structure (PB‐BS), octahedral fractal structure, and spherical fractal structure are effectively constructed. This work not only achieves the designability of the PB structure, but also synchronizes the functionalization during the PB assembly growth process by in situ encapsulation of the effective catalytic active component L‐Ascorbic acid. As a result, the assembled PB‐BS exhibits greatly enhanced catalytic activity and selectivity in styrene oxidation with the selectivity of oxidized styrene increasing from 35.6% (PB) to 80.5% (PB‐BS).
Strategies for the Preparation of Single‐Atom Catalysts Using Low‐Dimensional Metal–Organic Frameworks
Authors: Lu Yi , Ke Zhihai 
Published: June 2024

AbstractAs single‐atom catalysts are important energy materials, their preparation and synthesis methods have become particularly important. The unique structures of low‐dimensional metal‐organic frameworks and their derivatives provide various strategies for preparing single‐atom catalysts. This paper summarizes various strategies for the preparation of single‐atom catalysts based on low‐dimensional metal‐organic frameworks and their derivatives.
Managing Pb‐Related Imperfections via Rationally Designed Aniline Derivative with Bilateral Cyano and Acetyl Groups as Lewis Base for High‐Efficiency Perovskite Solar Cells Exceeding 24%
Authors: He Zijie , Zhang Zuolin , Ding Jike , Gao Wenhuan , Li Mengjia , Chen Cong 
Published: June 2024

AbstractPb‐related imperfections (surface or halide vacancy induced uncoordinated Pb2+, Pb‐I antisite, and Pb2+ vacancy defects) of the ionic crystal perovskite film seriously restrict the photovoltaic performance of perovskite solar cells (PSCs). Here, an aniline derivative N‐(4‐cyanophenyl)acetamide (CAL) is rationally designed, incorporating bilateral functional sites of cyano and acetyl groups, acting as Lewis base molecule for managing the Pb‐related imperfections in perovskite surface through post‐treatment. Theoretical calculation and experimental verification together proved the reduced defect density, improved crystallinity, and inhibited ion migration in the CAL‐modified perovskite. Precisely, cyano as a side group and acetyl as another side group can both coordinate with Pb2+ for its low electrostatic potential energy. Further, the aniline core and the π‐π conjugate structure in the benzene ring of the ligand tend to form a dimer to improve the mobility for carrier transportation and collection. The strategy demonstrates a champion PCE of 24.35% for the air‐processed PSCs with over 1200 hours of maximum power point tracking (MPPT) stability. This study presents a comprehensive approach to overcoming the current Pb‐related imperfections induced limitations in PSCs, paving the way for their integration into mainstream solar technologies.
Weak-Type (1,1) Inequality for Discrete Maximal Functions and Pointwise Ergodic Theorems Along Thin Arithmetic Sets
Authors: Daskalakis Leonidas 
Published: June 2024

AbstractWe establish weak-type (1, 1) bounds for the maximal function associated with ergodic averaging operators modeled on a wide class of thin deterministic sets B. As a corollary we obtain the corresponding pointwise convergence result on $$L^1$$

L
1

. This contributes yet another counterexample for the conjecture of Rosenblatt and Wierdl from 1991 asserting the failure of pointwise convergence on $$L^1$$

L
1

of ergodic averages along arithmetic sets with zero Banach density. The second main result is a multiparameter pointwise ergodic theorem in the spirit of Dunford and Zygmund along B on $$L^p$$

L
p

, $$p>1$$

p
>
1

, which is derived by establishing uniform oscillation estimates and certain vector-valued maximal estimates.
Free-energy calculations in condensed matter: from early challenges to the advent of umbrella sampling
Authors: Macuglia Daniele 
Published: June 2024

AbstractThe investigation of condensed matter transformations hinges on the precision of free-energy calculations. This article charts the evolution of molecular simulations, tracing their development from the techniques of the early 1960s, through the emergence of free-energy calculations toward the end of the decade, and leading to the advent of umbrella sampling in 1977. The discussion explores the inherent challenges and limitations of early simulational endeavors, such as the struggle with accurate phase-space sampling and the need for innovative solutions like importance sampling and multistage sampling methods. Taken together, the initial hurdles and subsequent adoption of advanced techniques exemplify the leap from analytical methods to effective computational strategies that enabled more reliable simulations. Further analysis of this narrative reveals the methodological breakthroughs as well as the setbacks that transformed the theoretical and practical understanding of condensed matter phenomena. A follow-up study will examine the shifts in free-energy calculations from the late 1970s into the 1980s.
Cancer-associated fibroblasts: heterogeneity and their role in the tumor immune response
Authors: Xiao Yuxuan , Wang Ziyu , Gu Meng , Wei Panjian , Wang Xiaojue , Li Weiying 
Published: June 2024

AbstractIn recent decades, many reports have been published on the composition and function of the tumor microenvironment (TME), among which cancer-associated fibroblasts (CAFs) have received much attention. CAFs have different degrees of heterogeneity in terms of their origin, phenotype, and function and can be divided into different subpopulations. These subgroups may play different roles in the occurrence and development of tumors. In addition, CAFs are closely associated with tumor immunity and have been found to regulate immune cell activity and to suppress the tumor immune response. In this review, we systematize the heterogeneity and characteristics of CAFs, discuss how specific CAF subgroups contribute to cancer progression by inducing an immunosuppressive microenvironment, and finally, we examine the future clinical applications of CAF subgroups.
Advanced 3D seismic hazard analysis for active compression in the Adriatic Thrust Zone, Italy
Authors: Pandolfi Claudia , Taroni Matteo , de Nardis Rita , Lavecchia Giusy , Akinci Aybige 
Published: June 2024

AbstractThe probabilistic seismic hazard assessment contains two ingredients: (1) the seismic source model with earthquake rates and rupture parameters for specification of the statistical distribution of earthquakes in time and space and (2) the ground motion model, for estimation of ground shaking level at a site for each earthquake rupture. The selection of these models significantly impacts the resulting hazard maps, and it can be challenging, particularly in seismotectonic regions where overlapping structures, sited at different depths, coexist. Eastern Central Italy is a well-known active compressional environment of the central Mediterranean with a complex tectonic structure with a lithospheric double shear zone. In this study, we propose a seismic hazard assessment to analyze the contribution of these two shear zones as overlapping multi-depth seismogenic volumes to ground motion at a given hazard level. We specifically focus on selecting relevant and applicable parameters for earthquake rate modeling, emphasizing the importance of defining rate computation and rupture-depth parametrization in hazard analysis. To achieve this, we utilized a seismotectonic- and catalog-based 3D adaptive smoothed seismicity approach following the methodology given by (Pandolfi et al. in Seismol Res Lett 95: 1–11, 2023). Finally, we demonstrated how this innovative 3D approach can identify with high resolution the individual sources' contribution with particular attention to the depth location of structures that strongly influence the ground motion. Moreover, combining seismotectonic data with seismicity avoids the challenges associated with structures with scarce geologic, geodetic, or paleoseismological data. Our result provides detailed insights into the seismic hazard within the Adriatic Thrust Zone.
Multi-objective stochastic scheduling of inpatient and outpatient surgeries
Authors: Bernardelli Ambrogio Maria , Bonasera Lorenzo , Duma Davide , Vercesi Eleonora 
Published: June 2024

AbstractWith the advancement of surgery and anesthesiology in recent years, surgical clinical pathways have changed significantly, with an increase in outpatient surgeries. However, the surgical scheduling problem is particularly challenging when inpatients and outpatients share the same operating room blocks, due to their different characteristics in terms of variability and preferences. In this paper, we present a two-phase stochastic optimization approach that takes into account such characteristics, considering multiple objectives and dealing with uncertainty in surgery duration, arrival of emergency patients, and no-shows. Chance Constrained Integer Programming and Stochastic Mixed Integer Programming are used to deal with the advance scheduling and the allocation scheduling, respectively. Since Monte Carlo sampling is inefficient for solving the allocation scheduling problem for large size instances, a genetic algorithm is proposed for sequencing and timing procedures. Finally, a quantitative analysis is performed to analyze the trade-off between schedule robustness and average performance under the selection of different patient mixes, providing general insights for operating room scheduling when dealing with inpatients, outpatient, and emergencies.
Network Analysis of Childhood Maltreatment, Anxiety, and Addictive Non-Suicidal Self-injury in Adolescents
Authors: Zhang MingGang , Liu XiaoLi , Xia WeiLi , Zhang WenWu , Yu HaiHang , Ma Hong , Yin YuanYuan , Peng ZiYang , Yang Ying , Yuan TiFei , Zhou DongSheng , Wang XiaoChun 
Published: June 2024

AbstractNon-suicidal self-injury (NSSI) in adolescents is becoming a widespread health issue. Recent studies have suggested that repetitive NSSI is crucial in NSSI adolescents and can be conceptualized as an “addictive behavior.” The aim of this cross-sectional study was to explore the network relationships among child maltreatment, anxiety, and addictive NSSI in adolescents. In total, 542 adolescents (14.07 ± 2.15 years old, 18.6% males) with NSSI behavior completed the related questionnaires. Two types of psychometric approaches were used to analyze the data. First, the network analysis showed that emotional abuse (Expected Influence: 1.20) had the most central role among the networks, and the edges of emotional abuse–anxiety (weight: 0.25), emotional abuse-addictive NSSI (weight: 0.20), and anxiety–addictive NSSI (weight: 0.19) showed stronger positive associations of trans-symptom edges. Second, the network comparison test was used to examine the network differences between the male and female groups; however, no network differences were found. Overall, among all types of childhood maltreatment, our results suggest that emotional abuse should be more emphasized to prevent long-term mental adverse outcomes and addictive NSSI, and that anxiety may also mediate emotional abuse and addictive NSSI in NSSI adolescents.
Percutaneous left stellate ganglion block for refractory ventricular tachycardia in structural heart disease: our single-centre experience
Authors: van der Pas Vincent R. , van Opstal Jurren M. , Scholten Marcoen F. , Monteiro de Oliveira Nelson P. , Speekenbrink Ron G. H. , van Dessel Pascal F. H. M. 
Published: June 2024

Abstract
Introduction
When electrical storm (ES) is amenable to neither antiarrhythmic drugs, nor deep sedation or catheter ablation, autonomic modulation may be considered. We report our experience with percutaneous left stellate ganglion block (PSGB) to temporarily suppress refractory ventricular arrhythmia (VA) in patients with structural heart disease.

Methods
A retrospective analysis was performed at our institution of patients with structural heart disease and an implantable cardioverter defibrillator (ICD) who had undergone PSGB for refractory VA between January 2018 and October 2021. The number of times antitachycardia pacing (ATP) was delivered and the number of ICD shocks/external cardioversions performed in the week before and after PSGB were evaluated. Charts were checked for potential complications.

Results
Twelve patients were identified who underwent a combined total of 15 PSGB and 5 surgical left cardiac sympathetic denervation procedures. Mean age was 73 ± 5.8 years and all patients were male. Nine of 12 (75%) had ischaemic cardiomyopathy, with the remainder having non-ischaemic dilated cardiomyopathy. Mean left ventricular ejection fraction was 35% (± 12.2%). Eight of 12 (66.7%) patients were already being treated with both amiodarone and beta-blockers. The reduction in ATP did not reach statistical significance (p = 0.066); however, ICD shocks (p = 0.028) and ATP/shocks combined were significantly reduced (p = 0.04). At our follow-up electrophysiology meetings PSGB was deemed ineffective in 4 of 12 patients (33%). Temporary anisocoria was seen in 2 of 12 (17%) patients, and temporary hypotension and hoarseness were reported in a single patient.

Discussion
In this limited series, PSGB showed promise as a method for temporarily stabilising refractory VA and ES in a cohort of male patients with structural heart disease. The side effects observed were mild and temporary.
Research on lncRNA CTBP1-DT as a potential therapeutic target to regulate cell function in colorectal cancer
Authors: Fan Ruizhi , Xu Teng , Kuang Yuting 
Published: June 2024

Abstract
Background
Colorectal cancer, which originates from the human colon or rectum, is one of the leading causes of death worldwide. Timely diagnosis and interventional therapy can significantly improve the prognostic survival of colorectal cancer patients, making regular screening and early detection essential.

Aim
To investigate the regulatory function of lncRNA CTBP1-DT (CTBP1-DT) on colorectal cancer cells and to assess its diagnostic significance.

Methods
A total of 102 patients with colorectal cancer and 92 healthy individuals were selected. The levels of CTBP1-DT and microRNA-30a-5p (miR-30a-5p) in serum and cell samples of the above subjects were compared by RT-qPCR. The effects of CTBP1-DT and miR-30a-5p dysregulation on the biological functions of colorectal cancer cells were analyzed via CCK-8, flow cytometry and Transwell assays. In addition, the ability of CTBP1-DT and miR-30a-5p to early identify colorectal cancer patients was determined through ROC curve.

Results
Serum CTBP1-DT was elevated in patients with colorectal cancer, which was obviously higher than in healthy controls. The expression of serum miR-30a-5p was downregulated in colorectal cancer. Both CTBP1-DT and miR-30a-5p have the value of distinguishing colorectal cancer, and the combined diagnostic ability is higher. Knockdown of CTBP1-DT directly targeted miR-30a-5p to repress cell activity and metastatic ability, whereas deregulation of miR-30a-5p eliminated the above inhibitory effects.

Conclusion
Overexpression of CTBP1-DT has a certain application potential in the diagnosis of colorectal cancer and may be a therapeutic target for colorectal cancer.
Sociopolitical Trends and Attitudes Towards Transgender People: A Validation Study of the Transgender Knowledge, Attitudes, and Beliefs (T-KAB) Scale in a Portuguese Sample
Authors: Carvalho Sérgio A. , Lima Matheus , Pascoal Patrícia 
Published: June 2024

Abstract
Introduction
Attitudes towards transgender and gender diverse (TGD) individuals are associated with discrimination against TGD people and underly TGD minority stress. Despite Portugal’s progressive legal framework, anti-trans interactions and discourse are reported. Nonetheless, studies on trans attitudes are still incipient in Portugal. The Transgender Knowledge, Attitudes, and Beliefs (T-KAB) scale is a psychometrically sound measure of transgender attitudes. However, its convergent validity with transphobia is yet to be tested, and its ability to study sociopolitical factors driving pro-trans attitudes is unexplored.

Methods
We explored the psychometric properties of the European Portuguese version of T-KAB in an online collected (February 2022 to May 2022) sample of Portuguese adults (N = 447), and tested differences (ANOVA; t-test) in T-KAB according to sociopolitical factors.

Results
Results from the Principal Axis Factoring and Parallel Analysis showed a two-factor measure of acceptance, comfort, and social tolerance towards trans people. Both factors presented an excellent internal consistency (α = .94 and α = .95) and were significantly associated with the Genderism and Transphobia Scale.

Conclusions
Results found that participants with a heterosexual orientation, less contact with TGD people, less educated, religious, and who endorsed a right-wing or conservative political ideology showed lower T-KAB scores. These results corroborate the psychometric validity of the T-KAB, as well as its ability to identify sociopolitical segments of the population according to their attitudes towards TGD people.

Policy Implications
This study informs future research on tailored interventions to increase transgender acceptance, comfort, and social tolerance in the general population.