bluuebunny/crossref_metadata_2025 huggingface dataset:
Enhanced Photocatalytic Activity in 2D‐1D WS2/TiO2 and 2D‐2D MoS2/WS2 Heterosystems
Authors: Aswal Deepali , Bamola Priyanka , Rani Chanchal , Rawat Saurabh , Bhatt Abhinav , Chhoker Sandeep , Sharma Mohit , Dwivedi Charu , Kumar Rajesh , Sharma Himani
Published: September 2023

Two‐dimensional (2D) tungsten disulphide (WS2) based heterostructures with modified interfaces have huge potential for photocatalytic applications. Integrating WS2 with one‐dimensional (1D) titanium dioxide (TiO2) and 2D molybdenum disulphide (MoS2) structures to form heterostructures, enhances its photocatalytic activity. The enrichment in photocatalytic activity of heterostructures may get affected by the electronic interaction at the interface as well as morphology and dimensionality also affect the catalytic activity. In this context, the present work focuses on the enrichment of photocatalytic activity by different tungsten disulphide (WS2) based heterostructures, which may get influenced by the interfacial interaction. In the present work, two different heterostructures 2D‐1D WS2/TiO2 and 2D‐2D MoS2/WS2 are formed using the hydrothermal method. Scanning electron microscopy (SEM) confirmed the morphology of prepared heterostructures. X‐ray photoelectron spectroscopy (XPS) analysis further revealed that the integration of 1D and 2D nanostructures with WS2 has been found effective to alter the interface by the development of the Ohmic and Schottky barrier. Moreover, Fourier transformation infra‐red (FTIR) spectroscopy confirms the presence of W−S, S−S, Mo−S, and Ti−O bonds in the prepared heterostructures. Furthermore, current‐voltage (I–V) data graphically illustrated the conductivity of catalysts. I–V curves confirm the presence of Schottky and ohmic barriers and the higher electrical conductivity of 2D‐2D MoS2/WS2 heterostructures, which facilitates the charge carrier's transportation. 2D‐1D WS2/TiO2 and 2D‐2D MoS2/WS2 heterostructures are further explored for photocatalytic activity by the methylene blue dye degradation. The overall catalytic activity of 2D‐2D MoS2/WS2 is better than 2D‐1D WS2/TiO2 and WS2, respectively. This result was accounted as 2D‐2D MoS2/WS2 had the highest conductivity and better charge separation at the interface in comparison to the other two synthesised catalysts.
Phosphine‐Free Bis(imino)pyridine‐Based Pincer Palladium(II) Complexes as Catalysts for C−H Bond Arylation of Azoles with Aryl Iodides
Authors: Raj Lakshkar Ritu , Agrawal Akshita , Yadav Seema , Dash Chandrakanta
Published: September 2023

Palladium pincer complexes have been shown to catalyze various organic transformations. Bis(imino)pyridine‐based palladium(II) complexes have been synthesized from the reactions between corresponding bis(imino)pyridine ligands and PdCl2(CH3CN)2 in acetonitrile as a solvent. All three palladium pincer complexes of general formula [(N∧N∧N)PdCl][PdCl3] and [(N∧N∧N)PdCl][PF6] have been characterized by NMR, IR, Mass and Elemental analysis studies. The catalytic activity of these palladium pincer complexes in direct C−H bond arylation of azoles with aryl iodides was also investigated. At a catalyst loading of 0.25 mol%, the palladium complexes were found to be effective precatalysts in the direct C−H bond arylation of azoles with aryl iodide.
Characterization of thixotropic properties of fresh cement‐based materials
Authors: Ji Xuping , Pan Tinghong , Liu Xingyao , Zhao Wenhao , Du Linpu , Liu Jianzhong , Han Fangyu , Sha Jianfang
Published: September 2023

Accurate evaluation of the thixotropy of mixtures is crucial for the design and production of self‐compacting concrete, pumped concrete, and 3D printed concrete. However, there is no uniform standard for the assessment of the thixotropy of fresh cement‐based materials. In this paper, four widely used test procedures (thixotropic index, static yield stress growth curve, thixotropic hysteresis loop area, and three‐stage curve) are compared to determine the relationships between them. The results show that the test procedures based on the break‐down (destruction) process (thixotropic index, thixotropic hysteresis loop area, and degree of breakdown) are difficult to distinguish between reversible and irreversible thixotropic structures and to accurately assess the thixotropy of mixtures. The short‐term structural build‐up rate Rthix is more suitable for characterizing the thixotropic properties. The three‐stage curve can characterize both the degree of structural damage and the reconstruction ability of the paste, nano‐attapulgite clay can significantly improve the structural recovery degree of the mixture at the early hydration stage. This study will provide guidance and a theoretical framework for choosing the thixotropic characterization method of cement‐based materials in practical engineering applications.
Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses
Authors: Lin Peize , Ren Xinguo , Liu Xiaohui , He Lixin
Published: September 2023

The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for electronic structure calculations, as they require fewer basis functions compared with other types of basis sets. Moreover, their strict localization allows for easy combination with current linear scaling methods, enabling efficient calculation of large physical systems. In recent years, NAO bases have become increasingly popular in modern electronic structure codes. This article provides a review of the ab initio electronic structure calculations using NAO bases. We begin by introducing basic formalisms of the NAO‐based electronic structure method, including NAO base set generation, self‐consistent calculations, force, and stress calculations. We will then discuss some recent advances in the methods based on the NAO bases, such as real‐time dependent density functional theory (rt‐TDDFT), efficient implementation of hybrid functionals, and other advanced electronic structure methods. Finally, we introduce the ab initio tight‐binding model, which can be generated directly after the self‐consistent calculations. The model allows for efficient calculation of electronic structures, and the associated topological, and optical properties of the systems.

This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods

Electronic Structure Theory > Density Functional Theory

Structure and Mechanism > Computational Materials Science
Perturbative Page curve induced by external impulse
Authors: Zhang Pengfei
Published: September 2023

Abstract

In this work, we extend the recent study of entropy dynamics induced by an external impulse in open quantum systems, where the entropy response follows the Page curve. For small system-bath coupling κ, we expect that the entropy first increases exponentially κ2eϰt in the early-time regime t ≲ |log κ| due to quantum many-body chaos, and then decreases as e−λ0t with λ0 ∝ κ2 due to the energy relaxation. These results are confirmed through explicit calculations using two methods: (1) generalized Boltzmann equation for systems with quasi-particles; (2) scramblon effective theory in the early-time regime and perturbation theory in the late-time regime for 0+1-d systems. We also prove that in the second stage, the entropy of the system is equal to the coarse-grained entropy.
Entropy current and fluid-gravity duality in Gauss-Bonnet theory
Authors: Chandranathan A. , Bhattacharyya Sayantani , Patra Milan , Roy Shuvayu
Published: September 2023

Abstract

Working within the approximation of small amplitude expansion, recently an entropy current has been constructed on the horizons of dynamical black hole solution in any higher derivative theory of gravity. In this note, we have dualized this horizon entropy current to a boundary entropy current in an asymptotically AdS black hole metric with a dual description in terms of dynamical fluids living on the AdS boundary. This boundary entropy current is constructed using a set of mapping functions relating each point on the horizon to a point on the boundary. We have applied our construction to black holes in Einstein-Gauss-Bonnet theory. We have seen that up to the first order in derivative expansion, Gauss-Bonnet terms do not add any extra corrections to fluid entropy as expected. However, at the second order in derivative expansion, the boundary current will non-trivially depend on how we choose our horizon to boundary map, which need not be expressible entirely in terms of fluid variables. So generically, the boundary entropy current generated by dualizing the horizon current will not admit a fluid dynamical description.
Centralizers of Nilpotent Elements in Basic Classical Lie Superalgebras in Good Characteristic
Authors: Han Leyu
Published: September 2023

Let $$\mathfrak {g}=\mathfrak {g}_{\bar{0}}\oplus \mathfrak {g}_{\bar{1}}$$

g
=

g

0

¯

⊕

g

1

¯

be a basic classical Lie superalgebra over an algebraically closed field $$\mathbb {K}$$
K
whose characteristic $$p>0$$

p
>
0

is a good prime for $$\mathfrak {g}$$
g
. Let $$G_{\bar{0}}$$

G

0

¯

be the reductive algebraic group over $$\mathbb {K}$$
K
such that $$\textrm{Lie}(G_{\bar{0}})=\mathfrak {g}_{\bar{0}}$$

Lie

(

G

0

¯

)

=

g

0

¯

. Suppose $$e\in \mathfrak {g}_{\bar{0}}$$

e
∈

g

0

¯

is nilpotent. Write $$\mathfrak {g}^{e}$$

g

e

for the centralizer of e in $$\mathfrak {g}$$
g
and $$\mathfrak {z}(\mathfrak {g}^{e})$$

z
(

g

e

)

for the centre of $$\mathfrak {g}^{e}$$

g

e

. We calculate a basis for $$\mathfrak {g}^{e}$$

g

e

and $$\mathfrak {z}(\mathfrak {g}^{e})$$

z
(

g

e

)

by using associated cocharacters $$\tau :\mathbb {K}^{\times }\rightarrow G_{\bar{0}}$$

τ
:

K

×

→

G

0

¯

of e. In addition, we give the classification of e which are reachable, strongly reachable or satisfy the Panyushev property for exceptional Lie superalgebras $$D(2,1;\alpha )$$

D
(
2
,
1
;
α
)

, G(3) and F(4).
Associations Between Aldosterone-Renin-Ratio and Bone Parameters Derived from Peripheral Quantitative Computed Tomography and Impact Microindentation in Men
Authors: Holloway-Kew Kara L. , Anderson Kara B. , Rufus-Membere Pamela , Tembo Monica C. , Sui Sophia X. , Hyde Natalie K. , Kotowicz Mark A. , Gwini Stella M. , Yang Jun , Diez-Perez Adolfo , Henneberg Maciej , Liao Wan-Hui , Pasco Julie A.
Published: September 2023

Components of the renin–angiotensin–aldosterone system (RAAS) are present on bone cells. One measure of RAAS activity, the aldosterone-renin-ratio (ARR), is used to screen for primary aldosteronism. Associations between ARR and bone mineral density are conflicting. This study investigated associations between ARR and peripheral quantitative computed tomography (pQCT) and impact microindentation (IMI). Male participants (n = 431) were from the Geelong Osteoporosis Study. “Likely” primary aldosteronism was defined as ARR ≥ 70 pmol/mIU. Another group, “possible” primary aldosteronism, was defined as either ARR ≥ 70 pmol/mIU or taking a medication that affects the RAAS, but not a beta blocker, and renin < 15 mU/L. Using pQCT, images at 4% and 66% of radial (n = 365) and tibial (n = 356) length were obtained. Using IMI measurements, bone material strength index (BMSi; n = 332) was determined. Associations between ARR or likely/possible primary aldosteronism and IMI or pQCT-derived bone parameters were tested using median regression. ARR and aldosterone values were not associated with any of the pQCT-derived bone variables in either unadjusted or adjusted analyses. Men with likely primary aldosteronism (n = 16), had lower adjusted total bone area (radial 66% site, − 12.5%). No associations were observed for men with possible primary aldosteronism (unadjusted or adjusted). No associations with BMSi were observed (p > 0.05). There were no associations between ARR or aldosterone and pQCT-derived bone parameters. Men with likely primary aldosteronism had lower bone area, suggesting clinically high levels of ARR may have a negative impact on bone health.
Differentiated somatic gene expression is triggered in the dorsal hippocampus and the anterior retrosplenial cortex by hippocampal synaptic plasticity prompted by spatial content learning
Authors: Hoang Thu-Huong , Manahan-Vaughan Denise
Published: September 2023

Hippocampal afferent inputs, terminating on proximal and distal subfields of the cornus ammonis (CA), enable the functional discrimination of ‘what’ (item identity) and ‘where’ (spatial location) elements of a spatial representation. This kind of information is supported by structures such as the retrosplenial cortex (RSC). Spatial content learning promotes the expression of hippocampal synaptic plasticity, particularly long-term depression (LTD). In the CA1 region, this is specifically facilitated by the learning of item-place features of a spatial environment. Gene-tagging, by means of time-locked fluorescence in situ hybridization (FISH) to detect nuclear expression of immediate early genes, can reveal neuronal populations that engage in experience-dependent information encoding. In the current study, using FISH, we examined if learning-facilitated LTD results in subfield-specific information encoding in the hippocampus and RSC. Rats engaged in novel exploration of small items during stimulation of Schaffer collateral-CA1 synapses. This resulted in LTD (> 24 h). FISH, to detect nuclear expression of Homer1a, revealed that the distal-CA1 and proximal-CA3 subcompartments were particularly activated by this event. By contrast, all elements of the proximodistal cornus ammonis-axis showed equal nuclear Homer1a expression following LTD induction solely by means of afferent stimulation. The RSC exhibited stronger nuclear Homer1a expression in response to learning-facilitated LTD, and to novel item-place experience, compared to LTD induced by sole afferent stimulation in CA1. These results show that both the cornus ammonis and RSC engage in differentiated information encoding of item-place learning that is salient enough, in its own right, to drive the expression of hippocampal LTD. These results also reveal a novel role of the RSC in item-place learning.
Long-term safety and efficacy of frameless subthalamic deep brain stimulation in Parkinson’s disease
Authors: Genovese Danilo , Bove Francesco , Rigon Leonardo , Tufo Tommaso , Izzo Alessandro , Calabresi Paolo , Bentivoglio Anna Rita , Piano Carla
Published: September 2023

Background

Bilateral deep brain stimulation (DBS) of the subthalamic nucleus (STN) is standard of care for Parkinson’s disease (PD) patients and a correct lead placement is crucial to obtain good clinical outcomes. Evidence demonstrating the targeting accuracy of the frameless technique for DBS, along with the advantages for patients and clinicians, is solid, while data reporting long-term clinical outcomes for PD patients are still lacking.

Objectives

The study aims to assess the clinical safety and efficacy of frameless bilateral STN-DBS in PD patients at 5 years from surgery.

Methods

Consecutive PD patients undergoing bilateral STN-DBS with a frameless system were included in this single-center retrospective study. Clinical features, including the Unified Parkinson’s Disease Rating Scale (UPDRS) in its total motor score and axial sub-scores, and pharmacological regimen were assessed at baseline, 1 year, 3 years, and 5 years after surgery. The adverse events related to the procedure, stimulation, or the presence of the hardware were systematically collected.

Results

Forty-one PD patients undergone bilateral STN-DBS implantation were included in the study and fifteen patients already completed the 5-year observation. No complications occurred during surgery and the perioperative phase, and no unexpected serious adverse event occurred during the entire follow-up period. At 5 years from surgery, there was a sustained motor efficacy of STN stimulation: STN-DBS significantly improved the off-stim UPDRS III score at 5 years by 37.6% (P < 0.001), while the dopaminergic medications remained significantly reduced compared to baseline (− 21.6% versus baseline LEDD; P = 0.036).

Conclusions

Our data support the use of the frameless system for STN-DBS in PD patients, as a safe and well-tolerated technique, with long-term clinical benefits and persistent motor efficacy at 5 years from the surgery.
Spatial and Temporal Deep Learning in Air-Coupled Ultrasonic Testing for Enabling NDE 4.0
Authors: Schmid Simon , Dürrmeier Florian , Grosse Christian U.
Published: September 2023

Air-coupled ultrasonic (ACU) testing has been used for several years to detect defects in plate-like structures. Especially, for automated testing procedures, ACU testing is advantageous in comparison to conventional testing. However, the evaluation of the measurement data is usually done in a manual manner, which is an obstruction to the application of ACU testing. The goal of this study is to automate and improve defect characterization and NDE 4.0 accordingly with deep learning. In conventional ACU testing the measurement data contains temporal (A-scans) and spatial (C-scans) information. Both data types are investigated in this study. For the A-scans, which represent time series data, neural network architectures tailored to such data types are applied. In addition, it is evaluated if further adaptions of the training procedure increase the performance. The C-scans are segmented by applying different U-net similar architectures and training strategies. In order to use spatial and temporal information, a further approach is taken. The prediction of the time series models is segmented with image models. The performance of all trained models and training strategies is compared with the F1-score and benchmarked against the conventional evaluation, which is thresholding of the C-scans. As specimens, artificial defects in acrylic and carbon fiber-reinforced polymer plates are investigated.
Pride, prejudice and pragmatism: family language policies in the UK
Authors: Curdt-Christiansen Xiao Lan , Wei Li , Hua Zhu
Published: September 2023

In this study, we examine how mobility and on-going changes in sociocultural contexts impact family language policy (FLP) in the UK. Using a questionnaire and involving 470 transnational families across the UK, our study provides a descriptive analysis of different family language practices in England and establishes how attitudes influence the different types of FLP in these families. Complementing the descriptive analysis, we use interview data to understand the driving forces behind the different types of language practices and language management activities, and explore how ideological constructs of ‘pride’, ‘prejudice’ and ‘pragmatism’ are directly related to negative or positive attitudes towards the development of children’s heritage language. The findings indicate that migration trajectories, social values, raciolinguistic policing in schools, and linguistic loyalty have shaped family decisions about what languages to keep and what languages to let go. Our paper responds to the linguistic and demographic changes in British society, and makes an important contribution to our knowledge about multilingual development of children in transnational families. Critically, this study shows that FLPs alone cannot save the minority languages; institutionally sanctioned language practices and ideologies have to make a move from limiting the use of these languages in educational contexts to legitimising them as what they are: linguistic resources and languages of pride.
Care trajectories of surgically treated patients with a prolactinoma: why did they opt for surgery?
Authors: van Trigt Victoria R. , Zandbergen Ingrid M. , Pelsma Iris C. M. , Bakker Leontine E. H. , Verstegen Marco J. T. , van Furth Wouter R. , Biermasz Nienke R.
Published: September 2023

Purpose

To describe care trajectories in patients with prolactinoma, aiming to clarify the rationale for surgery.

Methods

Retrospective observational cohort study of consecutive patients with prolactinoma undergoing surgery from 2017 to 2019 at the referral center (RC), prior to surgery being considered a viable treatment option (i.e. PRolaCT study). Demographics and clinical data (type and duration of pretreatment and surgical indications, goals, and outcomes) were collected from patient records. Care trajectories were divided into three phases: (1) diagnosis and initial treatment, (2) endocrine treatment at the RC, and (3) surgical treatment.

Results

40 patients were included (31 females (77.5%), median age 26.5 (14–63) years. Indications for surgery were dopamine agonist (DA) intolerance (n = 31, 77.5%), resistance (n = 6, 15.0%), and patient/physician preference (n = 3, 7.5%). Patients were pretreated with DA (n = 39 (97.5%)), and surgery (n = 3 (7.5%)). Median disease duration at surgery was 4 (0–27) years. Primary surgical goal was total resection in 38 patients (95.0%), of which biochemical remission was achieved 6 months postoperatively in 23 patients (62.2%), and clinical remission in 6 patients (16.2%), missing data n = 1.

Conclusion

Care trajectories were highly individualized based on patient and tumor characteristics, as well as the multidisciplinary team’s assessment (need for alternative treatment, surgical chances and risks). Most patients were pretreated pharmacologically and had broad variation in timing of referral, undergoing surgery as last-resort treatment predominantly due to DA intolerance. High quality imaging and multidisciplinary consultations with experienced neurosurgeons and endocrinologists enabling treatment tailored to patients’ needs were prerequisites for adequate counseling in treatment of patients with prolactinoma.
Tolerance of Al–Mg–Si Wrought Alloys for High Fe Contents: The Role of Effective Si
Authors: Österreicher J. A. , Arnoldt A. R. , Gneiger S. , Kunschert G.
Published: September 2023

Aluminum scrap is often contaminated with steel parts, leading to accumulation of Fe in recycled Al alloys. Consequently, low limits for Fe in Al wrought alloys are difficult to meet by recycling without dilution with primary Al. Wrought alloys with a higher tolerance for Fe could help overcome this problem and improve the sustainability of Al wrought products. Here we study the effects of increasing the Fe content in EN AW-6060, 6005A, and 6082 from 0.2 to 0.7 wt pct. The microstructure and mechanical properties of the alloys after extrusion and artificial ageing are compared to the standard alloys. We found that 6082 is more tolerant to above-standard Fe contents than 6005A, which in turn is more tolerant than 6060: the strength of the 6082-based alloy with increased Fe content is comparable to that of standard 6082 and the elongation at break is increased. In contrast, the artificial ageing potential of the 6060-based alloy with more Fe is drastically reduced compared to 6060. This data and literature values show that the effective Si content is a good overall predictor of alloy strength. Effective Si is not bound in AlFeSi-type phases and is available for precipitation hardening. Additional effects of increased Fe levels are discussed.
Diagnostic and treatment guidelines for thrombotic thrombocytopenic purpura (TTP) in Japan 2023
Authors: Matsumoto Masanori , Miyakawa Yoshitaka , Kokame Koichi , Ueda Yasunori , Wada Hideo , Higasa Satoshi , Yagi Hideo , Ogawa Yoshiyuki , Sakai Kazuya , Miyata Toshiyuki , Morishita Eriko , Fujimura Yoshihiro ,   For TTP group of Blood Coagulation Abnormalities Research Study Team, Research on Rare and Intractable diseases, Health and Labour Sciences Research Grants from the Ministry of Health, Labour and Welfare of Japan
Published: September 2023

Thrombotic thrombocytopenic purpura (TTP) can rapidly become a life-threatening condition, and the importance of its appropriate diagnosis and treatment cannot be overstated. Until recently, TTP has mainly been diagnosed by clinical findings such as thrombocytopenia and hemolytic anemia. In addition to these clinical findings, however, reduced activity of a disintegrin-like and metalloprotease with thrombospondin type 1 motif 13 (ADAMTS13) below 10% has become internationally accepted as a diagnostic criterion for TTP. TTP is classified as immune-mediated TTP (iTTP) if the patient is positive for anti-ADAMTS13 autoantibodies, and as congenital TTP (cTTP) if ADAMTS13 gene abnormalities are detected. Fresh frozen plasma (FFP) transfusion is performed in patients with cTTP to supplement ADAMTS13. Plasma exchange therapy using FFP is conducted in patients with iTTP to supplement ADAMTS13 and to remove both anti-ADAMTS13 autoantibodies and unusually large von Willebrand factor (VWF) multimers. To suppress autoantibody production, corticosteroid therapy is administered in conjunction with plasma exchange. The monoclonal anti-CD-20 antibody rituximab is effective in patients with iTTP. In addition, caplacizumab, an anti-VWF A1 domain nanobody, has a novel mechanism of action, involving direct inhibition of platelet glycoprotein Ib–VWF binding. The recommended first-line treatments of iTTP in Japan are plasma exchange and corticosteroids, as well as caplacizumab.
Design and Evaluation of a 100 kN m Multi-function Torque Standard Machine
Authors: Khaled K. M. , Abdulhakim M.
Published: September 2023

This paper presents the design and evaluation of a Multi-function torque standard machine (MFTSM) capable of calibrating hydraulic torque wrenches, torque multipliers either concentric or nonconcentric up to 100 kN m, and torque transducers with regular or irregular bases up to 2.5 kN m, in clockwise and anticlockwise directions. The machine’s performance was evaluated through a series of calibrations and comparisons that revealed good consistency, as the En value tests are less than unity.
Distribution and Fractionation of Rare Earth Elements (REE) in the Ion Adsorption-type REE Deposit (IAD) at Maofeng Mountain, Guangzhou, China
Authors: Wang Yuanyuan , Liu Liu , Sun Mingqi , Huang Jian , Huang Yufeng , Liang Xiaoliang , Tan Wei , He Hongping , Zhu Jianxi
Published: September 2023

Ion adsorption-type rare earth deposits (IADs) are developed via prolonged weathering of REE-rich volcanic and metamorphic rocks. Intense magmatic activity which occurred during the Yanshanian (199.6–65.5 Ma) and Caledonian periods (542–359.2 Ma) provided an abundant material basis for the formation of IADs in South China. High concentrations of REE and the high proportion of ion-exchangeable REE were found in the Maofeng Mountain regolith, Guangzhou city. However, the geochemical patterns and mechanisms of REE enrichment in the regolith were still poorly understood. The present study investigated the regolith profile (0–8 m) developed in Maofeng Mountain based on metallogenic and geochemical characteristics, sequential extraction, and physical and chemical parameters of the regolith profile. The bedrock contained abundant REE resources (245–287 mg kg–1) and the chondrite-normalized REE patterns showed the enrichment of light REE (LREE) and negative cerium (Ce) and europium (Eu) anomalies. The distribution patterns of REE in the bedrock were inherited by the regolith. REE enrichment of the regolith occurred mainly in the completely weathered layer (B1, B2, and B3 horizons), particularly in the depth range 2.5–4.5 m (849–2391 mg kg–1). The position of REE enrichment was controlled by the soil pH (5.52–6.02), by the amount of kaolinite and halloysite, and by the permeability of the metamorphic rock. In the REE-enriched horizon (2–8 m), the REE were hosted mainly in ion-exchangeable fractions (75–2158 mg kg–1), representing 79% of the total REE. Given the pH of 4.73–6.02, REE fractionation driven by the adsorption of kaolinite was limited. Fe–Mn (oxyhydr)oxides played an important role in REE enrichment and the reducible fraction holds up to 21% (139 mg kg–1) of the total REE. The enrichment of LREE was observed in the reducible fraction potentially because of the preferential release of LREE from the LREE-bearing minerals (monazite) and then scavenged by Fe–Mn (oxyhydr)oxides. Positive Ce anomalies (Ce/Ce*: 10) were found in the reducible fraction because trivalent Ce was oxidized by Fe–Mn (oxyhydr)oxides to cerianite (CeO2). The present study helps to understand the enrichment and fractionation of REE in the IADs of South China.
Introduction to Probability for Computing
Authors: Harchol-Balter Mor
Published: September 2023

Learn about probability as it is used in computer science with this rigorous, yet highly accessible, undergraduate textbook. Fundamental probability concepts are explained in depth, prerequisite mathematics is summarized, and a wide range of computer science applications is described. Throughout, the material is presented in a “question and answer” style designed to encourage student engagement and understanding. Replete with almost 400 exercises, real-world computer science examples, and covering a wide range of topics from simulation with computer science workloads, to statistical inference, to randomized algorithms, to Markov models and queues, this interactive text is an invaluable learning tool whether your course covers probability with statistics, with stochastic processes, with randomized algorithms, or with simulation. The teaching package includes solutions, lecture slides, and lecture notes for students.
The burden of mental disorders in Nepal between 1990 and 2019: Findings from the Global Burden of Disease Study 2019
Authors: Dhungana Raja Ram , Pandey Achyut Raj , Joshi Suira , Luitel Nagendra P. , Marahatta Kedar , Aryal Krishna Kumar , Dhimal Meghnath
Published: September 2023

Mental disorders are the leading cause of disease burden, affecting 13% of all people globally in 2019. However, there is scarce evidence on the burden of mental disorders in Nepal. This study used the Global Burden of Disease Study 2019 data to assess the prevalence and disability-adjusted life-years (DALYs) of mental disorders in Nepal between 1990 and 2019. In 2019, there were 3.9 million (95% UI: 3.6–4.3) people with mental disorders in Nepal. Major depressive disorders (1.1 million; 95% UI: 0.9–1.2 million) and anxiety disorders (0.9 million; 95% UI: 0.8–1.2 million) were the most prevalent mental disorders in 2019. Attention deficit hyperactive disorder, conduct disorder, and autism spectrum disorders were present twice as high in males than in females. The proportional contribution of mental disorders to the total disease burden has tripled between 1990 (1.79% of all DALYs) and 2019 (5.5% of all DALYs). In conclusion, the proportional contribution of mental disorders to total disease burden has increased significantly in the last three decades in Nepal, with apparent sex and age differentials in prevalence and DALY rates. Effective program and policy responses are required to prepare the health system for reducing the growing burden of mental health disorders in Nepal.
Storage, Transport, and Fate of Perfluoroalkyl Acids (PFAAs) in a Wastewater Reuse and Groundwater Recharge System
Authors: Jahn Kalle L. , Saffer Demian M. , Freeman Katherine H. , Lincoln Sara A.
Published: September 2023

Perfluoroalkyl acids (PFAAs), a group of synthetic compounds associated with adverse human health impacts, are commonly found in effluent discharged from wastewater treatment facilities. When that effluent is used for irrigation, the fate of PFAAs depends strongly on soil PFAA retention properties and effluent PFAA loading history. The relative importance of PFAA retention factors under natural field‐scale conditions remains uncertain, and the historical record of effluent PFAA concentrations is limited. Using soil cores collected from the Penn State Living Filter (irrigated with treated wastewater effluent for nearly 60 years), we evaluated PFAA mass balance in the irrigated soils and estimated historical effluent PFAA concentrations. Total accumulated perfluorooctanesulfonic acid (PFOS) and perfluorooctanoic acid (PFOA) masses measured in soils in 2014 were more than 450 times greater than annual mass loads applied during the 2020 effluent irrigation. Column mass balance models reproduced the observed PFOS and PFOA profiles, providing an estimate of historical effluent PFOS and PFOA concentrations: 70–170 ng L−1 and 1,000–1,300 ng L−1, respectively. Estimated concentrations were comparable to measurements in other wastewater effluents in the 1990s and 2000s, indicating that wastewater‐irrigated soils can serve as integrated records of historical PFAA loading to the environment. Mass balance calculations suggest that PFOS breakthrough to groundwater occurred 50 years after the start of wastewater irrigation, whereas simulated PFOA breakthrough occurred after only 10 years of irrigation. While wastewater irrigation of soils facilitates retention and reduces effluent PFAA loading to surface waters, resulting PFAA storage in soils potentially creates long‐term sources of PFAAs to groundwater.
Vertical Structure of Buoyancy Transport by Ocean Baroclinic Turbulence
Authors: Meunier Julie , Miquel Benjamin , Gallet Basile
Published: September 2023

Ocean mesoscale eddies enhance meridional buoyancy transport, notably in the Antarctic Circumpolar Current where they contribute to setting the deep stratification of the neighboring ocean basins. The much‐needed parameterization of this buoyancy transport in global climate models requires a theory for the overall flux, but also for its vertical structure inside the fluid column. Based on the quasi‐geostrophic dynamics of an idealized patch of ocean hosting an arbitrary vertically sheared zonal flow, we provide a quantitative prediction for the vertical structure of the buoyancy flux without adjustable parameters. The prediction agrees quantitatively with meridional flux profiles obtained through numerical simulations of an idealized patch of ocean with realistic parameter values. This work empowers modelers with an explicit and physically based expression for the vertical profile of buoyancy transport by ocean baroclinic turbulence, as opposed to the common practice of using arbitrary prescriptions for the depth‐dependence of the transport coefficients.
Multi‐Phase Non‐Coaxial Orogenic Growth: Propagation of the Longmen Shan Thrust Belt on the Eastern Margin of the Tibetan Plateau
Authors: Zhou Zhicheng , Yan Danping , Qiu Liang , Kong Ruoyan , Song Huajie , Xiao Dongzhi , Lin Xiaohan , Du Chao , Kong Fei
Published: September 2023

Reconstructing the deformation sequence and strain history of the Longmen Shan thrust belt (LSTB) has significant implications for the growths of the SW Qinling orogenic belt and the Tibetan Plateau. However, the Mesozoic–Cenozoic propagation of the LSTB remains poorly understood owing to weak constraints on strain variations. We conducted a comprehensive structural investigation and made measurements of anisotropy of magnetic susceptibility along the entire LSTB. Magnetic fabrics are represented by prevalent layer‐parallel shortening (LPS) fabrics, intersection lineation fabrics, and folding fabrics with magnetic lineations trending NE–SW, WSW–ENE, NW–SE, and N–S, corresponding to four compressional deformations. AMS results and structural analyses, revealed four phases of deformation (D1, D2, D3, and D4) that were characterized respectively by top‐to‐the‐SSE thrusting in the northern LSTB at >219–164 Ma, top‐to‐the‐SW thrusting in the central‐northern LSTB at >201–164 Ma, top‐to‐the‐SE thrusting of the LSTB at 125–5 Ma, and top‐to‐the‐east thrusting at 5–0 Ma in the LSTB. D1, D3, and D4 LPS fabrics exhibit a strain evolution that progressed from incipient deformation to pencil structure to cleavage fabrics, corresponding to moderately oblate, prolate, and oblate strain ellipsoids, respectively. The intersection lineation fabrics imply a hinterland‐ward progression from LPS fabrics to cleavage‐controlled fabrics and non‐coaxial superimposition of D2 on D1. Therefore, the early Mesozoic LSTB developed owing to the superimposition of D2 on D1 being non‐coaxial, likely suggesting southward growth of the SW Qinling orogenic belt, whereas the modern LSTB was formed by the superimposition of D4 on D3, implying non‐coaxial eastward growth of the Tibetan Plateau.
Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials
Authors: Ahmed Saeed , Irshad Iram , Nazir Saima , Naz Salma , Asghar Muhammad Adnan , Alshehri Saad M. , Bullo Saifullah , Sanyang Muhammed Lamin
Published: September 2023

To meet the rising requirement of photovoltaic compounds for modernized hi-tech purpose, we designed six new molecules (DTPD1-DTPD6) from banana shaped small fullerene free chromophore (DTPR) by structural tailoring at terminal acceptors. Frontier molecular orbitals (FMOs), density of states (DOS), open circuit voltage (Voc), transition density matrix (TDM) analysis, optical properties, reorganization energy value of hole and electron were determined utilizing density function theory (DFT) and time-dependent density function theory (TD-DFT) approaches, to analyze photovoltaic properties of said compounds. Band gap contraction (∆E = 2.717–2.167 eV) accompanied by larger bathochromic shift (λmax = 585.490–709.693 nm) was observed in derivatives contrary to DTPR. The FMOs, DOS and TDMs investigations explored that central acceptor moiety played significant role for charge transformation. The minimum binding energy values for DTPD1-DTPD6 demonstrated the higher exciton dissociation rate with greater charge transferal rate than DTPR, which was further endorsed by TDM and DOS analyses. A comparable Voc (1.49–2.535 V) with respect to the HOMOPBDBT–LUMOacceptor for entitled compounds was investigated. In a nutshell, all the tailored chromophores can be considered as highly efficient compounds for promising OSCs with a good Voc response.
Habitat overlap among native and introduced cold-water fishes in the Himalayas
Authors: Jan Arif , Arismendi Ivan , Giannico Guillermo , Flitcroft Rebecca
Published: September 2023

Fish invasions threaten native freshwater ecosystems worldwide, yet methods to map biodiversity in data-deficient regions are scarce. Rainbow trout (Oncorhynchus mykiss) and brown trout (Salmo trutta fario) have been introduced to the Himalayan ecoregion where they are sympatric with vulnerable native snow trout Schizothorax plagiostomus and Schizothorax richardsonii. We aim to evaluate potential habitat overlap among snow trout and non-native trout in the Indus and Ganges River basins, Himalayan ecoregion. We transferred maximum entropy (MaxEnt) models developed with spatially continuous freshwater-specific environmental variables to map the distribution of potentially suitable habitats for rainbow and brown trout in the Himalayas. We adopted a similar procedure to map suitable habitats for snow trout species. There were substantial habitat overlaps (up to 96%) among snow trout and non-native trout. Yet, the physiography of receiving basins could play a role minimizing the impacts of each non-native trout on native snow trout. We generate high-resolution classified stream suitability maps as decision support tools to help managers in habitat allocation and policy formation to balance recreational fisheries with conservation of snow trout. Our workflow can be transferred to other basins and species for mapping freshwater biodiversity patterns in species-rich yet data-poor regions of the world.
Machine learning-based diagnosis and risk classification of coronary artery disease using myocardial perfusion imaging SPECT: A radiomics study
Authors: Amini Mehdi , Pursamimi Mohamad , Hajianfar Ghasem , Salimi Yazdan , Saberi Abdollah , Mehri-Kakavand Ghazal , Nazari Mostafa , Ghorbani Mahdi , Shalbaf Ahmad , Shiri Isaac , Zaidi Habib
Published: September 2023

This study aimed to investigate the diagnostic performance of machine learning-based radiomics analysis to diagnose coronary artery disease status and risk from rest/stress Myocardial Perfusion Imaging (MPI) single-photon emission computed tomography (SPECT). A total of 395 patients suspicious of coronary artery disease who underwent 2-day stress-rest protocol MPI SPECT were enrolled in this study. The left ventricle myocardium, excluding the cardiac cavity, was manually delineated on rest and stress images to define a volume of interest. Added to clinical features (age, sex, family history, diabetes status, smoking, and ejection fraction), a total of 118 radiomics features, were extracted from rest and stress MPI SPECT images to establish different feature sets, including Rest-, Stress-, Delta-, and Combined-radiomics (all together) feature sets. The data were randomly divided into 80% and 20% subsets for training and testing, respectively. The performance of classifiers built from combinations of three feature selections, and nine machine learning algorithms was evaluated for two different diagnostic tasks, including 1) normal/abnormal (no CAD vs. CAD) classification, and 2) low-risk/high-risk CAD classification. Different metrics, including the area under the ROC curve (AUC), accuracy (ACC), sensitivity (SEN), and specificity (SPE), were reported for models’ evaluation. Overall, models built on the Stress feature set (compared to other feature sets), and models to diagnose the second task (compared to task 1 models) revealed better performance. The Stress-mRMR-KNN (feature set-feature selection-classifier) reached the highest performance for task 1 with AUC, ACC, SEN, and SPE equal to 0.61, 0.63, 0.64, and 0.6, respectively. The Stress-Boruta-GB model achieved the highest performance for task 2 with AUC, ACC, SEN, and SPE of 0.79, 0.76, 0.75, and 0.76, respectively. Diabetes status from the clinical feature family, and dependence count non-uniformity normalized, from the NGLDM family, which is representative of non-uniformity in the region of interest were the most frequently selected features from stress feature set for CAD risk classification. This study revealed promising results for CAD risk classification using machine learning models built on MPI SPECT radiomics. The proposed models are helpful to alleviate the labor-intensive MPI SPECT interpretation process regarding CAD status and can potentially expedite the diagnostic process.
Isonitrile μ2-carbido complexes
Authors: Burt Liam K. , Hill Anthony F.
Published: September 2023

A library of isonitrile ligated tungsten–platinum μ2-carbido complexes arise from the reactions of [WPt(μ2-C)Br(CO)2-(PPh3)2(Tp*)] (Tp* = tris(dimethylpyrazol-1-yl)borate) with selected isonitriles.
Incorporation of functional polymers into metal halide perovskite thin-films: from interactions in solution to crystallization
Authors: Giuri Antonella , Vanni Nadir , Ahmad Muneeza , Rolston Nicholas , Esposito Corcione Carola , Listorti Andrea , Colella Silvia , Rizzo Aurora
Published: September 2023

Incorporation of polymers represents a viable new strategy to solve the major challenges related to metal halide perovskite materials in view of future commercialization.
Steric effects stabilize reverse micelle domains in supercritical CO2 by determined conformation: restrictions of water and cations
Authors: Sun Huiwen , Wang Meng , Wang Pan , Wang Muhan
Published: September 2023

Previous research into designing CO2-philic surfactants has certain limitations, necessitating the exploration of effective design concepts for hydrocarbon surfactants, which are far less expensive and less toxic than fluorocarbon surfactants.
TfOH-promoted multichannel transformations of trifluoromethyl side chain substituted thiophene and furan families to access antimicrobial agents
Authors: Khoroshilova Olesya V. , Borovkova Kristina E. , Nikiforova Lia R. , Salmova Julia V. , Taraskin Artem O. , Spiridonova Daria V. , Vasilyev Aleksander V.
Published: September 2023

TMS-ethers of the CF3-benzyl type alcohols of the thiophene and (benzo)furan series undergo transformations in TfOH, leading to the formation of various products of side chain arylation, dehalogenation, arylation of the heteroaromatic core, and others.
Natural deep eutectic solvent extraction of chlorogenic acid from Eucommia leaves: high extractability, stability, antibacterial, and antioxidant activity
Authors: Zhu Yuan , Li Hang , Xu Peng-Wei , Yuan Xiao-Fan , Zhao Bing
Published: September 2023

Chlorogenic acid (CGA) is a natural compound with potent antioxidant and antibacterial properties that can be extracted from Eucommia leaves (EL).
Enhanced localized electron density from PdCu nanoparticle loading on a defective TiO2 support for selective nitrate electroreduction to ammonia
Authors: Wu Haoran , Guo Heng , Zhang Fengying , Yang Peng , Liu Jiaxin , Yang Yuantao , Huang Zhen-Feng , Zhu Chenyuan , Wang Weitao , Tu Xin , Yang Guidong , Zhou Ying
Published: September 2023

The localized electrons of OVs on a TiO2−x support are regulated by PdCu nanoparticles, leading to accelerated hydrogenation and inhibited N2 formation; hence PdCu NPs/TiO2−x exhibits superior NH3 selectivity and yield.
Friedreich's ataxia: new insights
Authors: Krasilnikova Maria M. , Humphries Casey L. , Shinsky Emily M.
Published: September 2023

Friedreich ataxia (FRDA) is an inherited disease that is typically caused by GAA repeat expansion within the first intron of the FXN gene coding for frataxin. This results in the frataxin deficiency that affects mostly muscle, nervous, and cardiovascular systems with progressive worsening of the symptoms over the years. This review summarizes recent progress that was achieved in understanding of molecular mechanism of the disease over the last few years and latest treatment strategies focused on overcoming the frataxin deficiency.
Intrinsic and extinction colour components in SNe Ia and the determination of RV
Authors: Smadja G. , Copin Y. , Hillebrandt W. , Saunders C. , Tao C.
Published: September 2023

Context. The colour fluctuations of type Ia supernovae (SNe Ia) include intrinsic and extrinsic components, which both contribute to the observed variability. Previous works proposed a statistical separation of these two contributions, but the individual intrinsic colour contributions of each SN Ia were not extracted. In addition, a large uncertainty remains on the value of the parameter RV, which characterises the dust extinction formula.

Aims. Leveraging the known parameterisation of the extinction formula for dust in our Galaxy, and applying it to the host galaxy of SNe Ia, we propose a new method of separation –valid for each SN– using the correlations between colour fluctuations. This also allows us to derive a well-constrained value of the extinction parameter RV with different, possibly smaller systematic errors. We also define a three-dimensional space of intrinsic colour fluctuations.

Methods. The key ingredients in this attempt at separating the intrinsic and extinction colour components for each SN –and subsequently measuring RV– are the assumption of a linearized dependence of magnitude on the extinction component of colour, a one-dimensional extra-intrinsic colour space (in addition to Ca II H&Kλ3945 and Si IIλ4131 contributions) over four independent colours, and the absence of correlation between the intrinsic and extrinsic variabilities.

Results. We show that a consistent solution is found under the previous assumptions, but the observed systematic trends point to a (small) inadequacy of the extinction formula. Once corrected, all systematic extinction effects can be cancelled by choosing a single scaling of the extinction colour component as well as an appropriate value of RV = 2.181 ± 0.117. The observed colours are described within an accuracy of 0.025 mag. The resulting magnitude variability is 0.13 over all UBVRI bandpasses, and this fluctuation is shown to be independent of the bandpass to within 0.02 mag.
Motiviert und engagiert zusammenarbeiten – Mitarbeitenden-Engagement
Authors: Holtmeier Lisa
Published: September 2023

Im Human Ressource Management ist „Employee Engagement“ bereits ein echtes Trendthema, im Therapiewesen ist es noch nicht so weitverbreitet. Wenn sich Mitarbeitende entfalten, motiviert sind und sich zugehörig fühlen, profitieren sie nicht nur selbst davon, sondern auch die Praxis oder die Klinik. Denn Mitarbeitende mit einem hohen Maß an Engagement sind gesünder, produktiver und motivierter. Lassen Sie uns in diesem Artikel einen Ausflug in die Welt des Mitarbeitenden-Engagements machen.