bluuebunny/crossref_metadata_2025_split huggingface dataset:
Benchmarking of DFT methods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidal Mo3S4 clusters
Authors: Pedrajas Elena , Pino‐Chamorro José A. , Ferrer Montserrat , Fernández‐Trujillo M. Jesús , Llusar Rosa , Martínez Manuel , Basallote Manuel G. , Algarra Andrés G. 
Published: June 2020

AbstractHere, the kinetics of the concerted [3 + 2] cycloaddition reaction between the [Mo3(μ3‐S)(μ‐S)3Cl3(dmen)3]+ (dmen = N,N′‐dimethyl‐ethylenediamine) ([1]+) cluster and various alkynes to form dithiolene derivatives is thoroughly studied, with measurements at different temperatures and pressures allowing the determination of the free energies and volumes of activation. These parameters, together with the available single‐crystal X‐ray diffraction structures, are used to test a number of commonly used density functional theory (DFT) methods from Jacob's ladder, as well as the effects associated with the size of the basis sets, the way in which solvent effects are taken into account, or the inclusion of dispersion effects. Overall, a protocol that leads to average deviations between experimental and computed ΔV‡ and ΔG‡ values similar to the uncertainty of the experimental measurements is obtained.
What happens when we treat the “Typhoid Mary” of COVID‐19
Authors: Ng Boon Hau , Nik Abeed Nik Nuratiqah , Abdul Hamid Mohamed Faisal , Soo Chun Ian , Low Hsueh Jing , Ban Yu‐Lin Andrea 
Published: June 2020

AbstractSevere acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) infection was declared a pandemic on 11 March 2020. We have since seen its fast spread worldwide. A likely contributing factor was the lack of symptoms of some of the carriers, making them unaware of their risk of spreading to other more vulnerable individuals. The other important finding has been the reported cases of infectivity despite lack of symptoms. We describe the SARS‐CoV‐2 pneumonia patterns in asymptomatic individuals. The common computed tomography (CT) thorax patterns found are peripheral ground‐glass opacification (GGO) with upper or lower lobe predominance. We believe screening for 2019‐novel coronavirus (COVID‐19) in high‐risk individuals may help identify the patients needing longer follow‐up.
Alchemy‐Inspired Green Paper for Spontaneous Recovery of Noble Metals
Authors: Yao Yao , Lan Lingyi , Li Xunjia , Liu Xiaoxue , Ying Yibin , Ping Jianfeng 
Published: June 2020

AbstractRecycling of noble metal from waste materials, namely from electronic wastes (e‐waste), spent catalyst, and industrial wastewater, is attracting growing attention due to the scarcity, economic importance, and criticality of those noble metals. Traditional techniques reported to date require toxic reagent and strict extraction conditions, which deeply hinders the development of precious metal recovery in complex environments. Here, an approach is proposed that uses flexible metallic transition metal dichalcogenide (TMD) paper, which provides abundant active sites for spontaneous adsorption and reduction of noble metal ions, as an Alchemy‐inspired template to recover noble metal in an efficient and green way without the aid of reductant and heating. The metallic TMD (MoS2, WS2) paper is shown to rapidly extract five noble metal ions (Au, Pd, Pt, Ag, and Ru) from complex samples containing various interferents. This unique property endows the metallic TMD paper with gifted ability in extracting gold from e‐waste, and recovering platinum group metals (palladium and platinum) from spent catalysts, which provides a blueprint for the design of next‐generation green platforms for noble metal regeneration.
Self‐Assembled Biomimetic Capsules for Self‐Preservation
Authors: Zhang Lei , Tao Guo‐Hong , Xu Chun‐Mei , Zhang Guo‐Hao , He Ling 
Published: June 2020

AbstractThe inorganic semiconductor is an attractive material in sewage disposal and solar power generation. The main challenges associated with environment‐sensitive semiconductors are structural degradation and deactivation caused by the unfavorable environment. Here, inspired by the pomegranate, a self‐protection strategy based on the self‐assembly of silver chloride (AgCl) particles is reported. The distributed photosensitive AgCl particles can be encapsulated by themselves through mixing aqueous silver nitrate and protic ionic liquids (PILs). A probable assembling mechanism is proposed based on the electrostatic potential investigation of PILs cations. The AgCl particles inside the shell maintain their morphology and structure well after 6 months light‐treatment. Moreover, they exhibit excellent photocatalytic activity, same as newly prepared AgCl particles, for degradation of methyl orange (MO), neutral red (NR), bromocresol green (BG), rhodamine B (RhB), Congo red (CR), and crystal violet (CV).
Direct Synthesis of Ultrathin Pt Nanowire Arrays as Catalysts for Methanol Oxidation
Authors: Li Hongyan , Wu Xuesong , Tao Xiaolin , Lu Yan , Wang Yawen 
Published: June 2020

AbstractHigh‐performance electrocatalysts are of critical importance for fuel cells. Morphological modulation of the catalyst materials is a rare but feasible strategy to improve their performance. In this work, Pt nanowire arrays are directly synthesized with a template‐less wet chemical method. The effects of surface functionalization and the reduction kinetics are revealed to be vital to the nanowire growth. The growth mechanism of the Pt nanowires is studied. By adjusting the concentration of the organic ligands, Pt nanowire arrays with tunable surface roughness can be obtained on various substrate surfaces. Such arrays avoid the contact resistance of randomly packed particles and allow open diffusion channels for reactants and products alike, making them excellent electrocatalysts for the methanol oxidation reaction. In particular, Pt nanowire arrays with rough surface have a mass activity of 1.24 A mgPt−1 at 1.12 V (vs Ag/AgCl), 3.18‐fold higher than that of the commercial Pt/C catalysts. It also shows more resistant against poisoning, as indicated by the higher If/Ib ratio (2.06), in comparison to the Pt/C catalysts (1.30).
Microservice transition and its granularity problem: A systematic mapping study
Authors: Hassan Sara , Bahsoon Rami , Kazman Rick 
Published: June 2020

SummaryMicroservices have gained wide recognition and acceptance in software industries as an emerging architectural style for autonomic, scalable, and more reliable computing. The transition to microservices has been highly motivated by the need for better alignment of technical design decisions with improving value potentials of architectures. Despite microservices' popularity, research still lacks disciplined understanding of transition and consensus on the principles and activities underlying that transition. In this paper, we report on a systematic mapping study that consolidates various views, approaches and activities that commonly assist in the transition to microservices. The study aims to provide a better understanding of the transition; it also contributes a working definition of the transition and technical activities underlying it. We term the transition and technical activities leading to microservice architectures as microservitization. We then shed light on a fundamental problem of microservitization: microservice granularity and reasoning about its adaptation as first‐class entities. This study reviews state‐of‐the‐art and ‐practice related to reasoning about microservice granularity; it reviews modeling approaches, aspects considered, guidelines and processes used to reason about microservice granularity. This study identifies opportunities for future research and development related to reasoning about microservice granularity.
Technische Membranen in der Biogastechnik als Tragwerke und zur Gasspeicherung
Authors: Paproth Martin 
Published: June 2020

AbstractIn Biogasanlagen werden organische Stoffe unter Anwendung von Gärprozessen natürlichen Ursprungs abgebaut. Dabei entsteht als wesentliches Gärprodukt das Biogas, das aus Methan, Kohlendioxid und Spurengasen besteht. Für die energetische Nutzung des Biogases ist ein Ausgleich der unterschiedlichen zeitlichen Verläufe von Gaserzeugung und Gasverwertung erforderlich. Zu diesem Zweck werden nahezu drucklose, volumetrische Gasspeicher aus technischen Membranen verwendet. Als Membranmaterial kommen technische Textilien auf Polyesterbasis sowie Folienwerkstoffe aus PE, PP oder EPDM zur Anwendung. Die heute vorherrschenden Bauarten sind aus Konzepten entwickelt worden, die auf empirischer Grundlage in der Landwirtschaft entwickelt wurden. Daraus sind funktionale und formale Unvollkommenheiten tradiert worden, die unter heutigen Anforderungen nicht mehr akzeptabel sind. Der Bericht zeigt exemplarisch konzeptbedingte Schwächen auf und liefert damit Hinweise auf den anstehenden Entwicklungsbedarf unter Anwendung aktueller Regelwerke und funktionaler Anforderungen.
Der Traglastindex zur Bewertung struktureller Eigenschaften von Straßenbrücken
Authors: Marzahn Gero , Mertzsch Olaf , Kramer Lisa 
Published: June 2020

AbstractSeit Jahrzehnten wird der Zustand von Brückenbauwerken auf der Grundlage der Zustandsnote als Ergebnis einer Bauwerksprüfung bewertet. Jedoch zeigen durchgeführte Nachrechnungen von Brückenbauwerken, dass strukturellen Defizite, z. B. geringe oder nicht ausreichende Tragkapazitäten, durch Zustandsnoten nicht oder nur unzureichend abgebildet werden, solange keine entsprechenden Schäden oder ungewöhnliches Verhalten erkennbar sind. So sind Beispiele bekannt, bei denen defizitäre Brücken ersetzt werden müssen, obwohl die Zustandsnote auf eine gute Erhaltung schließen lässt und umgekehrt. Zur besseren Erfassung und Bewertung der strukturellen Eigenschaften einer Brücke, also der tragfähigkeitsrelevanten Eigenschaften eines Tragwerks, wurde ein weiterer, neuer Kennwert entwickelt. Der Traglastindex erlaubt eine andere Sicht, weil er anhand verschiedener Kriterien vermutete Defizite unabhängig vom baulichen Zustand benennt, denen im Weiteren nachzugehen ist. Insofern beschreiben beide Kennwerte, sowohl die Zustandsnote als auch der Traglastindex, den Zustand und die Nutzungsfähigkeit eines Bauwerks mit unterschiedlicher Blickrichtung und erlauben somit eine Vervollständigung des Gesamtbilds vom Bauwerk.
Three‐dimensional coupled wind‐induced vibration calculation method for super high‐rise buildings based on high‐frequency force balance technology
Authors: Zhang Lele , Wang Yike , Xie Zhuangning 
Published: June 2020

SummaryHigh‐frequency force balance test is a major technical means to evaluate the wind effect of super high‐rise buildings. Most super high‐rise buildings have the characteristic that the first two‐order modal frequencies are close, and thus, considerable modal coupling effects (MCEs) may occur under wind load. For a balance model system (BMS), MCEs increase the difficulty of correcting aerodynamic distortion signals. For the wind‐induced vibration analysis of a structural system (PSS), the calculation results of the wind‐induced response and the equivalent static wind load (ESWL) may be significantly affected without considering MCE. Based on the above‐mentioned signal distortion of BMS and the modal coupling problem of PSS, this study proposes a wind‐induced vibration calculation method for the two coupled systems (BMS and PSS). The method uses the second‐order blind identification technique based on complex modal theory and the Bayesian spectral density method considering full aerodynamic characteristics to achieve effective correction of the distortion signal in BMS. In addition, it deduces the calculation method of the wind‐induced response and ESWL considering the three‐dimensional coupled vibration of a super high‐rise building. The wind effect calculation results of a 528‐m super high‐rise building confirm the necessity and effectiveness of the proposed method.
ADHS im Übergang in das Erwachsenenalter: Prävalenz, Symptomatik, Risiken und Versorgung
Authors: Philipsen Alexandra , Döpfner Manfred 
Published: June 2020

ZusammenfassungEntgegen früherer Annahmen besteht die neuronale Entwicklungsstörung ADHS bei einem Großteil der Betroffenen im Erwachsenenalter fort. Die Symptome persistieren zumindest teilweise bei etwa 50–80 %. Dabei stellt die Erkrankung einen relevanten Risikofaktor für weitere psychische Störungen, somatische Erkrankungen und psychosoziale Einschränkungen dar.In diesem narrativen Übersichtsartikel werden die mit dem Übergang in das Erwachsenenalter einhergehenden Risiken, Behandlungsmöglichkeiten und Anforderungen an die Versorgung aufgezeigt. Dazu wurden verfügbare Daten zur Transition in die Erwachsenenmedizin und aktuelle Leitlinien gesichtet sowie Hinweise auf Verbesserungsmöglichkeiten bei der Versorgung von Adoleszenten mit ADHS geprüft.Epidemiologische und Versorgungsdaten weisen auf eine Versorgungslücke von Adoleszenten mit ADHS in der sensiblen Phase der Transition vom Jugend- ins Erwachsenenalter hin. Spezifische Transitionskonzepte sollten ausgebaut und wissenschaftlich auf ihre Wirksamkeit hin untersucht werden.
Stabilitätsgefährdende Osteolyse der Tibia durch einen intraossären tenosynovialen Riesenzelltumor
Authors: Klingebiel Sebastian , Mühl Sebastian , Gosheger Georg , Hartmann Wolfgang , Schneider Kristian Nikolaus , Budny Tymoteusz Borys , Rickert Carolin , Schorn Dominik , Deventer Niklas , Lübben Timo 
Published: June 2020

ZusammenfassungDer tenosynoviale Riesenzelltumor (TSGCT) ist eine seltene gutartige Erkrankung von Gelenkschleimhäuten, Sehnenscheiden und Schleimbeuteln. Wir berichten über die ungewöhnliche Konstellation einer intraossären Manifestation der proximalen Tibia eines Unterschenkelstumpfes nach Burgess-Amputation infolge eines lokal nicht beherrschbaren tenosynovialen Riesenzelltumors des oberen Sprunggelenkes. Die Kürettage des Lokalbefundes und die operative Stabilisierung durch eine intramedulläre Verbundosteosynthese führten zu einer frühzeitigen Rehabilitation der Exoprothesenversorgung mit Wiedererlangung der Patientenautonomie.
A diagrammatic approach to the AJ Conjecture
Authors: Detcherry Renaud , Garoufalidis Stavros 
Published: June 2020

AbstractThe AJ Conjecture relates a quantum invariant, a minimal order recursion for the colored Jones polynomial of a knot (known as the $$\hat{A}$$

A
^

polynomial), with a classical invariant, namely the defining polynomial A of the $${\mathrm {PSL}_2(\mathbb {C})}$$

PSL
2

(
C
)

character variety of a knot. More precisely, the AJ Conjecture asserts that the set of irreducible factors of the $$\hat{A}$$

A
^

-polynomial (after we set $$q=1$$

q
=
1

, and excluding those of L-degree zero) coincides with those of the A-polynomial. In this paper, we introduce a version of the $$\hat{A}$$

A
^

-polynomial that depends on a planar diagram of a knot (that conjecturally agrees with the $$\hat{A}$$

A
^

-polynomial) and we prove that it satisfies one direction of the AJ Conjecture. Our proof uses the octahedral decomposition of a knot complement obtained from a planar projection of a knot, the R-matrix state sum formula for the colored Jones polynomial, and its certificate.
Impact of changes in body mass index after percutaneous coronary intervention on long-term outcomes in patients with coronary artery disease
Authors: Yui Hisanori , Ebisawa Soichiro , Miura Takashi , Nakamura Chie , Maruyama Shusaku , Kashiwagi Daisuke , Nagae Ayumu , Sakai Takahiro , Kato Tamon , Saigusa Tatsuya , Okada Ayako , Motoki Hirohiko , Kuwahara Koichiro 
Published: June 2020

AbstractLittle is known about the impact of changes in body mass index (BMI) after the percutaneous coronary intervention (PCI) on long-term outcomes in patients with coronary artery disease (CAD). Therefore, this study aimed to clarify this issue. We investigated data on CAD obtained from the SHINANO Registry, a prospective, observational, multicenter cohort study, from 2012 to 2013 in Nagano, Japan. One year after PCI, the enrolled patients were divided into the following three groups based on changes in BMI by tertiles: reduced, maintained, and elevated BMI. The associations among the groups and the 4-year outcomes [major adverse cardiac events (MACEs), all-cause death, Q-wave myocardial infarction, and stroke] were examined. Five hundred seventy-two patients were divided into the reduced, maintained, and elevated BMI groups. Over the 4-year follow-up period, the cumulative incidence of MACEs was 10.5% (60 cases). In the Kaplan–Meier analysis, the incidence rates of MACE were significantly higher in the reduced BMI group than in the maintained and elevated BMI groups [17.7% versus (vs.) 7.3% vs. 9.0%, p = 0.004]. Multivariable cox regression analysis showed that the reduced group showed increased risks of MACEs (hazard ratio 2.15; 95% confidence interval 1.29–3.57; p = 0.003). The long-term clinical outcomes of patients with CAD who underwent PCI were affected by the reduction in BMI after PCI. Furthermore, the elevation of BMI after PCI was not a poor prognostic factor.
A theory-based intervention to promote medication adherence in patients with rheumatoid arthritis: A randomized controlled trial
Authors: Asgari Shahnaz , Abbasi Mahnaz , Hamilton Kyra , Chen Yu-Pin , Griffiths Mark D. , Lin Chung-Ying , Pakpour Amir H. 
Published: June 2020

Abstract
Introduction/objectives
Adherence to prescribed medication regimens is fundamental to the improvement and maintenance of the health of patients with rheumatoid arthritis. It is therefore important that interventions are developed to address this important health behavior issue. The aim of the present study was to design and evaluate a theory-based intervention to improve the medication adherence (primary outcome) among rheumatoid arthritis patients.

Methods
The study adopted a pre-registered randomized controlled trial design. Rheumatoid arthritis patients were recruited from two University teaching hospitals in Qazvin, Iran from June 2018 to May 2019 and randomly assigned to either an intervention group (n = 100) or a treatment-as-usual group (n = 100). The intervention group received a theory-based intervention designed based on the theoretical underpinnings of the health action process approach (HAPA). More specifically, action planning (making detailed plans to follow medication regimen), coping planning (constructing plans to overcome potential obstacles that may arise in medication adherence), and self-monitoring (using a calendar to record medication adherence) of the HAPA has been used for the treatment. The treatment-as-usual group received standard care.

Results
Data analysis was conducted based on the principle of intention to treat. Using a linear mixed-effects model (adjusted for age, sex, medication prescribed, and body mass index), the results showed improved medication adherence scores in the intervention group (loss to follow-up = 16) compared to the treatment-as-usual group (loss to follow-up = 12) at the 3-month (coefficient = 3.9; SE = 0.8) and 6-month (coefficient = 4.5; SE = 0.8) follow-up. Intervention effects on medication adherence scores were found to be mediated by some of the theory-based HAPA variables that guided the study.

Conclusion
The results of the present study support the use of a theory-based intervention for improving medication adherence among rheumatoid arthritis patients, a group at-risk of not adhering to medication regimens.

Trial registration (in Iranian Registry of Clinical Trials)
irct.ir, IRCT20180108038271N1

Key Points• Theoretical underpinnings of the health action process approach are useful to improve medication adherence for RA patients.
Additional kernel observer: privilege escalation attack prevention mechanism focusing on system call privilege changes
Authors: Yamauchi Toshihiro , Akao Yohei , Yoshitani Ryota , Nakamura Yuichi , Hashimoto Masaki 
Published: June 2020

AbstractCyberattacks, especially attacks that exploit operating system vulnerabilities, have been increasing in recent years. In particular, if administrator privileges are acquired by an attacker through a privilege escalation attack, the attacker can operate the entire system and cause serious damage. In this paper, we propose an additional kernel observer (AKO) that prevents privilege escalation attacks that exploit operating system vulnerabilities. We focus on the fact that a process privilege can be changed only by specific system calls. AKO monitors privilege information changes during system call processing. If AKO detects a privilege change after system call processing, whereby the invoked system call does not originally change the process privilege, AKO regards the change as a privilege escalation attack and applies countermeasures against it. AKO can therefore prevent privilege escalation attacks. Introducing the proposed method in advance can prevent this type of attack by changing any process privilege that was not originally changed in a system call, regardless of the vulnerability type. In this paper, we describe the design and implementation of AKO for Linux x86 64-bit. Moreover, we show that AKO can be expanded to prevent the falsification of various data in the kernel space. Then, we present an expansion example that prevents the invalidation of Security-Enhanced Linux. Finally, our evaluation results show that AKO is effective against privilege escalation attacks, while maintaining low overhead.
Regio-specific biotransformation of alizarin to alizarin methoxide with enhanced cytotoxicity against proliferative cells
Authors: Nguyen Trang Thi Huyen , Han Jang Mi , Jung Hye Jin , Pandey Ramesh Prasad , Park Yong Il , Sohng Jae Kyung 
Published: June 2020

Abstract
Alizarin has been reported to have an antigenotoxic activity along with an inhibitory effect on the tumor cell growth of human colon carcinoma cells. Alizarin was biotransformed into an O-methoxide derivative using O-methyltransferase from Streptomyces avermitilis MA4680 (SaOMT2) to enhance its bioefficacy. The biotransformed product was extracted, purified, and characterized using various chromatographic and spectroscopic analyses, and confirmed to be an alizarin 2-O-methoxide. The antiproliferative activity of the compound against gastric cancer cells (AGS), uterine cervical cancer (Hela), liver cancer (HepG2), and normal cell lines was investigated. Alizarin 2-O-methoxide showed an inhibitory effect on all three cancer-cell lines at very low concentrations, from 0.078 µM, with no cytotoxicity against 267B1 (human prostate epithelial) and MRC-5 (normal human fetal lung fibroblast).