bluuebunny/crossref_metadata_2025_split huggingface dataset:
Methanediol CH2(OH)2 and hydroxymethyl CH2OH+: key organic intermediates on the path to complex organic molecules
Authors: Heyser Valencia Cristopher , Inostroza-Pino Natalia 
Published: June 2022

Context. Ab initio molecular dynamics simulations were carried out to study the formation pathways to complex organic molecules when a OH+ projectile hit an interstellar dust grain covered only by methanol molecules. The selected target material is a methanol cluster formed by ten units (CH3OH)10.
Aims. The focus of this paper is the process where methanediol CH2(OH)2 and hydroxymethyl CH2OH+, both key organic intermediate molecules, were involved in the formation mechanisms of stable complex organic molecules (COMs).
Methods. We performed Born-Oppenheimer (ab initio) molecular dynamics (BOMD) simulations under the hybrid functional of Head-Gordon ωB97X-D. We used the initial kinetic impact energy of 10, 12, 15, 18, 20, and 22 eV.
Results. We corroborate that CH2(OH)2 and CH2OH+ are the main precursors to form molecules such as methoxymethanol CH3OCH2OH, the formyl radical HCO, the Criegee biradical CH2OO, and formaldehyde H2Co and its elusive HCOH isomer. We discuss the mechanism formation of these complex organic molecules. We compare the formation pathways with previous theoretical results where both key intermediates are present. The pathways in some cases go through CH2(OH)2 or undergo by CH2OH+.
Conclusions. We confirm that CH2(OH)2 and CH2OH+ play a key role on the path to the formation of abundant H2CO. These mechanisms can give insight into alternative pathways relevant to understanding experimental processes with key steps within those precursors.
Liver resection after Transjugular Portosystemic Stent Shunt (TIPSS)
Authors: Sliwinski Svenja , Trojan Jörg , Mader Christoph , Vogl Thomas , Bechstein Wolf 
Published: June 2022

AbstractHepatocellular carcinoma (HCC) often arises in cirrhotic livers. Generally, decompensated liver cirrhosis is a contraindication to surgery. Even in compensated liver cirrhosis, liver resection for HCC carries a high risk of post-hepatectomy liver failure and decompensation of cirrhosis. Thus, in current staging systems such as the Barcelona Classification of Liver Cancer (BCLC) or the Hong Kong Classification of Liver Cancer (HKLC), liver resection is limited to smaller tumors in compensated cirrhosis. While transjugular portosystemic stent shunts (TIPSS) are widely used for the treatment of complications of portal hypertension such as recurrent esophageal bleeding or refractory ascites, the presence of a TIPSS is generally considered a contraindication for liver resection. Herein, we describe – to our knowledge for the first time – liver resection of an intermediate HCC with a diameter of 11 cm in a patient who had previously received a TIPSS for decompensated cirrhosis. With open surgery, radical resection (R0) was able to be achieved, and the patient left the hospital after 6 days following an uncomplicated postoperative course. Thus, in highly selected cases, liver resection following TIPSS may be considered.
Biological Dark Matter Exploration using Data Mining for the Discovery of Antimicrobial Natural Products
Authors: Rivera-Chávez José , Ceapă Corina-Diana , Figueroa Mario 
Published: June 2022

AbstractThe discovery of novel antimicrobials has significantly slowed down over the last three decades. At the same time, humans rely increasingly on antimicrobials because of the progressive antimicrobial resistance in medical practices, human communities, and the environment. Data mining is currently considered a promising option in the discovery of new antibiotics. Some of the advantages of data mining are the ability to predict chemical structures from sequence data, anticipation of the presence of novel metabolites, the understanding of gene evolution, and the corroboration of data from multiple omics technologies. This review analyzes the state-of-the-art for data mining in the fields of bacteria, fungi, and plant genomic data, as well as metabologenomics. It also summarizes some of the most recent research accomplishments in the field, all pinpointing to innovation through uncovering and implementing the next generation of antimicrobials.
Typ-2-Diabetes mellitus und gastrointestinale Krebsvorsorge
Authors: Scherübl Hans 
Published: June 2022

ZusammenfassungIn Deutschland sind mehr als 8 Millionen Menschen diabeteskrank. Patienten mit Typ-2-Diabetes mellitus (T2D) haben ein erhöhtes Risiko für gastrointestinale Adenokarzinome, sie erkranken z.T. früher und weisen i.d.R. ein ungünstigeres, tumorspezifisches 5-Jahres-Überleben auf als Stoffwechselgesunde. Krebs ist nun die Haupttodesursache von Menschen mit T2D. Die chronische Hyperglykämie und die Insulinresistenz können das Wachstum von gastrointestinalen Tumoren begünstigen. So kann T2D Adenokarzinome des Dickdarms, der Bauchspeicheldrüse, der Gallenblase, der Gallengänge, der Leber, des Magens und der Speiseröhre verursachen. Ein gesunder Lebensstil und die Teilnahme an Vorsorgeuntersuchungen sind wichtig und können das tumorbedingte Erkrankungs- und Sterberisiko von T2D-Patienten erheblich verringern.
Consensus Conference 2021/2022: Physical and Rehabilitative
Medicine – Diagnostic and Therapeutic Options (Part 2)
Authors: Best Norman , Seidel Egbert 
Published: June 2022

AbstractThe 2021/2022 consensus conference covered the entire field of physical
and rehabilitative medicine. In this second part, the results of the consensus
conference with regard to rehabilitation medicine are presented (Part 1
published in Physikalische Medizin 2022; 54(02): 73–81). Aspects of this
area of the specialty are presented comprehensively.
Stereoselective Synthesis of β-Thiolated Aryl Amino Acids
Authors: Wang Ping , Zheng Mengjie , Yin Hongli , Wang Siyao 
Published: June 2022

AbstractA variety of β-thiolated aryl amino acids were readily synthesized in moderate to excellent yields via 1,4-addition from a readily-accessible thiazoline precursor, which can be prepared from cysteine methyl ester hydrochloride in just three steps. The thiolated products can be subsequently deprotected within one single step in high yields and used directly for subsequent solid-phase peptide synthesis.
5-Amino-Substituted 2-Methoxy-1,3,4-oxadiazoles as Common Precursors Toward 1,3,4-Oxadiazol-2(3H)-ones and 1,2,4-Triazolidine-3,5-diones
Authors: Pattarawarapan Mookda , Yamano Dolnapa , Jaita Subin , Hongsibsong Surat , Yimklan Saranphong , Phakhodee Wong 
Published: June 2022

AbstractThe divergent synthesis of two different classes of azole derivatives using 5-amino-substituted 2-methoxy-1,3,4-oxadiazoles as common substrates is reported. Depending on the reaction time and temperature, alkylation of oxadiazoles with excess alkyl halides proceeds with high regioselectivity toward 1,3,4-oxadiazolones and 1,2,4-triazolidine-3,5-diones. This operationally simple protocol enables rapid access to a diverse set of isomeric azoles using minimum synthetic steps and easily accessible oxadiazole key precursors.
Meet Them Where They're At: Maximizing Adolescents' Engagement in Stuttering Therapy
Authors: Rodgers Naomi H. 
Published: June 2022

AbstractAdolescents who stutter often pose a unique clinical challenge for clinicians. They are a population simultaneously striving for independence from adults and social connection with their peers at a time when social fears surge and lifelong habits take root. It is a time when they may seem “unmotivated” to learn and utilize new communication or coping skills related to stuttering. How can clinicians maximize adolescents' engagement in stuttering therapy to improve meaningful outcomes? The purpose of this article is to describe a transtheoretical approach to assessing adolescents' readiness to make positive changes to living with stuttering, and to provide motivational interviewing strategies that clinicians can employ to help propel adolescents toward personally significant change. These principles will be applied to the case study of a 14-year-old who stutters to demonstrate how clinicians can put this approach to work as they meet their adolescent clients “where they're at.”
Surgical and Patient-Centered Outcomes of Open versus Arthroscopic Ganglion Cyst Excision: A Systematic Review
Authors: Clark DesRaj M. , Nelson Sarah Y. , O'Hara Matthew , Putko Robert M. , Bedrin Michael D. , Daniels Christopher M. 
Published: June 2022

Abstract
Introduction As the popularity of wrist arthroscopy grows, it continues to prove useful in the treatment of ganglion cysts. Previous studies comparing an arthroscopic technique to traditional open excision have demonstrated generally equivalent results regarding complications and cyst recurrence. However, this systematic review compares the two treatment methods not only regarding cyst recurrence but also regarding patient-centered outcomes. Additionally, new studies in the available literature may allow for further analysis.
Methods This systematic review identified 23 articles published between 2000 and 2021 that met inclusion criteria. Articles were assessed for quality, and reported cyst recurrence rates, patient satisfaction, patients' preoperative and postoperative pain, and complications associated with either open or arthroscopic excisions were pooled into open excision and arthroscopic excision groups for analysis.
Results In total, 23 studies accounted for 1,670 cases. Pooled data for patient-centered outcomes indicated a significantly higher patient satisfaction rate (89.2 vs 85.6%, p < 0.001) and higher reported pain relief (69.5 vs. 66.7%, p = 0.011) associated with arthroscopic excision versus open excision. Recurrence rates were also significantly lower for the arthroscopic excision group (9.4 vs. 11.2%, p < 0.001). Overall, the complication rate was significantly lower for arthroscopic excision (7.5 vs. 10.7%, p < 0.001), but the complication profile distinctly differed between the two methods.
Conclusions Both arthroscopic and open excision of dorsal wrist ganglions are viable treatment options. However, the results of this meta-analysis suggest benefits associated with the arthroscopic technique in both patient-centered outcomes and in traditional, surgical outcomes. This may prove advantageous as wrist arthroscopy becomes more common.
A Z2-topological index as a Z2-state index
Authors: Aza N. J. B. , Müssnich L. C. P. A. M. , Reyes-Lega A. F. 
Published: June 2022

Within the setting of infinite-dimensional self-dual CAR C* algebras describing fermions in the Zd lattice, we depart from the well-known Araki–Evans σ(P1,P2)Z2 index for quasi-free fermion states and rewrite it in terms of states rather than in terms of basis projections. Furthermore, we reformulate results that relate equivalences of Fock representations to the index parity into results that relate equivalences of Gel’fand–Naimark–Segal representations and the associated index parity.
An ab initio quantum dynamics simulation of UV absorption spectrum of methyl vinyl ketone oxide
Authors: Nikoobakht Behnam 
Published: June 2022

The spectroscopy of the four-carbon Criegee intermediate, methyl vinyl ketone oxide (MVK-oxide), following UV excitation to the B state (corresponding to the first π* ← π electronic transition), is studied theoretically, which relied on a single reference electronic wave function and a quantum dynamical approach for the nuclear motion. Two interacting electronic states BA′1 and CA′1, together with two nuclear degrees of freedom (O–O stretching and C–O–O bending modes), are considered in the dynamical approach. The computed absorption spectrum is found to agree well with the available experimental recordings. The existence of the weak oscillatory structures in the absorption spectrum is argued likely due to the fact that the excitation energy range of the first π* ← π electronic transition is below the energy barrier of the diabatic B state (∼215 nm) and, thus, below the sufficiently deep well occurring at the intermediate O–O distances. This suggests the recurrences of the wavepacket, which might be considered the origin of the weak oscillatory structures in the absorption spectrum. The computed electronic excitation profile of MVK-oxide is predicted to peak at 373 nm.
Continuity and change in the evolution of French yes-no questions
Authors: Comeau Philip , King Ruth , LeBlanc Carmen L. 
Published: June 2022

AbstractThis present study contributes to research on the structure of yes-no questions in French. Informed by previous historical linguistic research tracing developments from the Old French period onwards, we focus on qualitative analysis of grammatical commentary and variationist analysis of Acadian French spoken-language data. We compare the evolution of yes-no questions in Acadian, Metropolitan, and Quebec French, reconstructing the history of variants up to the present. While in most cases we encounter slow-moving change, we do find inter-varietal differences in degree of retention of individual variants, including outright loss; in development of stylistic differentiation; and in analogically based innovation. We also find inter-varietal differences in grammatical constraints governing usage and in the fine detail regarding sentential polarity, illuminated in terms of the semantico-pragmatic functions of negative yes-no questions. The overall results underline the importance of considering sociolinguistic histories, including histories of dialect contact, along with local linguistic markets.
Research strategy for constructing a green infrastructure network based on spatial prioritization
Authors: Wang Dongmeng , Liu Chang , Guo Yue , Tang Puxia , Jiao Jie , Kong Weihan , Zhang Ling , Liu Yiping , Kong Dezheng 
Published: June 2022

ABSTRACT
The destruction of the ecological system caused by urban expansion has led to the environmental deterioration, cities have become increasingly vulnerable. In this study, six districts and counties along the Yellow River in Zhengzhou were selected as the study area. First, green infrastructure elements were extracted by morphological spatial pattern analysis. Then, outside the urban areas, we used connectivity analysis to evaluate the importance of core areas, adopted minimum cumulative resistance model to extract potential corridors, and identified the important corridors by using the gravity model. Finally, in the urban areas, we set up an evaluation system to assess the demands for ecosystem services. The results showed that: (1) Seven landscape types of green infrastructure be identified in study area. (2) There are 17 vital cores, 136 potential corridors, and 24 vital corridors outside the urban areas. (3) The blocks with high demand for ecosystem services are mostly concentrated in the old blocks with dense populations and poor infrastructure, and there are 5 blocks with comprehensive high-demand. Based on identified importance for green infrastructure land space, and high-demand level for ecosystem services areas in this study, a green infrastructure net plan was proposed based on spatial conservation prioritisation.
Efficient system-level simulations of thermal wind sensors considering environmental factors
Authors: Wang Yun-Quan , Zhou Zai-Fa , Yi Zhen-Xiang , Qin Ming , Huang Qing-An 
Published: June 2022

Abstract
For the development of micro-electro-mechanical system (MEMS) technology during the past several years, MEMS design has requirements of high precision, high efficiency, iterative design, joint design of structure and circuit and so on. With the improvement of thermal wind sensor performance requirements and the complexity of the application environment, it is becoming increasingly difficult to ignore the impact of environmental factors. However, there is no system-level model considering the influence of environmental factors adequately in macro model. To solve these problems, a 2D thermal wind sensor macro model considering environmental factors is proposed. In order to build a macro model which can reflect the output of sensors in different environments, this paper, starting from the basic law of heat transfer, proposes an accurate macro model of the thermal wind sensor. The model proposed in this study accurately considers the influence of thermal and transport properties in different environments, and can be simulated together with the interface circuits in Cadence software. The results indicate that the variation of temperature and atmospheric pressure in the natural range can affect the sensor output by more than 15%, and the influence of relative humidity should not be ignored when the temperature is higher than 70 °C. Furthermore, the flow direction over the sensor can be further studied according to the 2D equivalent circuit model. The simulation results agree well with the experimental results, and the results can provide a valuable reference for the research and practical application of thermal wind sensors.
Magnetic behavior of Ru substituted skyrmion metal MnSi
Authors: Samatham S Shanmukharao , Singh Saurabh , Patel Akhilesh Kumar , Shravan Kumar Reddy S , Takeuchi Tsunehiro , Suresh K G 
Published: June 2022

Abstract
We report on the structural and magnetic properties of Ru substituted skyrmion metal MnSi i.e. Mn

1
−
x

Ru
x
Si for the nominal compositions of

0
⩽
x
⩽
0.5

. The composition–temperature (x–T) phase diagram illustrates the substitution-driven changes in the magnetic behavior. It is confirmed that the magnetic ordering temperature (para-to helimagnetic)

T

t
r

and the effective magnetic

μ

e
f
f

moment decrease with increasing x. This indicates the suppression of magnetic order by the substitution of Ru in MnSi. However, the magnetic nature is sustained up to a concentration of about x = 0.1 above which the system exhibits spin-glass like nature as inferred from the negative Curie–Weiss temperature

θ

C
W

, reduced magnetic moment (of the order 10

−
2

μ

B

f
.
u
.

−
1

) and linear M–H (at 2 K) in x = 0.5. Mn

1
−
x

Ru
x
Si is found to avoid the quantum phase transition and exhibits a composition-driven magnetic to spin-glass like transition.
Thermal diffusion behavior of Fe/Cu/Ni multilayer coatings: a molecular dynamics study
Authors: Dai Guixin , Wu Shiping , Huang Xixi , Wang Mingjie , Teng Xiangqing 
Published: June 2022

Abstract
In this paper, the thermal diffusion behavior of Fe/Cu/Ni multilayer coatings was investigated by molecular dynamics. The results show that the Fe, Cu, and Ni elements can diffuse each other at 1250 K. Meanwhile, the intrinsic diffusion coefficients and interdiffusion coefficients of the Fe, Cu, and Ni were calculated. Besides, the diffusion mechanism for high melting-point elements of Fe and Ni at 1250 K was analyzed in the paper. According to the simulation result, the Fe and Ni lattices were disturbed by the active Cu particles. Fe and Ni particles at higher energies may move out of their original positions and migrate into the Cu lattice randomly. Thus, the Fe and Ni elements were involved in the thermal diffusion. This can be confirmed by the decrease of the peak and the disappearance of the secondary peak in the radial distribution function curves. However, the position of the curve peaks did not change. Thus, the lattice structure was still maintained during the whole diffusion process. The thermal diffusion of the three elements was carried out by particle substitution at the lattice positions. It was a solid phase diffusion process. Furthermore, there was a clear particle diffusion asymmetry at the original interface of the element. It was consistent with the diffusion asymmetry of diffusion-couple experiments. The primary reason for this diffusion asymmetry was the difference in the interaction potential of the three elements. This asymmetry was ultimately reflected in the intrinsic diffusion coefficient and the interdiffusion coefficient of each element. For the Fe–Cu–Ni ternary system, the largest diffusion coefficient was copper and the smallest was iron at 1250 K.
Pillar-structured 3D inlets fabricated by dose-modulated e-beam lithography and nanoimprinting for DNA analysis in passive, clogging-free, nanofluidic devices
Authors: Esmek Franziska M , Erichlandwehr Tim , Brkovic Nico , Pranzner Nathalie P , Teuber Jeremy P , Fernandez-Cuesta Irene 
Published: June 2022

Abstract
We present the fabrication of three-dimensional inlets with gradually decreasing widths and depths and with nanopillars on the slope, all defined in just one lithography step. In addition, as an application, we show how these micro- and nanostructures can be used for micro- and nanofluidics and lab-on-a-chip devices to facilitate the flow and analyze single molecules of DNA. For the fabrication of 3D inlets in a single layer process, dose-modulated electron beam lithography was used, producing depths between 750 nm and 50 nm along a 30 μm long inlet, which is additionally structured with nanometer-scale pillars randomly distributed on top, as a result of incomplete exposure and underdevelopment of the resist. The fabrication conditions affect the slope of the inlet, the nanopillar density and coverage. The key parameters are the dose used for the electron beam exposure and the development conditions, like the developer’s dilution, stirring and development time. The 3D inlets with nanostructured pillars were integrated into fluidic devices, acting as a transition between micro and nanofluidic structures for pre-stretching and unfolding DNA molecules, avoiding the intrusion of folded molecules and clogging the analysis channel. After patterning these structures in silicon, they can be replicated in polymer by UV nanoimprinting. We show here how the inlets with pillars slow down the molecules before they enter the nanochannels, resulting in a 3-fold decrease in speed, which would translate to an improvement in the resolution for DNA optical mapping.
Amentoflavone-loaded nanoparticles enhanced chemotherapy efficacy by inhibition of AKR1B10
Authors: Zhao Fang , Qian Yumei , Li Hongxia , Yang Yang , Wang Jing , Yu Weixiong , Li Min , Cheng Wei , Shan Lingling 
Published: June 2022

Abstract
Therapeutic nanoparticles can be combined with different anticancer drugs to achieve a synergistic therapy and avoid the limitations of traditional medicine and thus have clinical prospects for cancer. Herein, an effective nanoplatform was developed for self-assembling AMF@DOX-Fe3+-PEG nanoparticles (ADPF NPs) via the coordination of ferric ions (Fe3+), amentoflavone (AMF), doxorubicin (DOX), and PEG-polyphenol. The ADPF NPs possessed high drug loading efficiency, good stability and dispersion in water, prolonged blood circulation, and pH-dependent release, which leading to targeted drug transport and enhanced drug accumulation in the tumor. The AMF from the ADPF NPs could inhibit the expression of the Aldo-keto reductase family 1B10 (AKR1B10) and nuclear factor-kappa B p65 (NF-κB p65), which reduced the cardiotoxicity induced by DOX and enhanced the chemotherapy efficacy. This study established a new strategy of combining drug therapy with a nanoplatform. This new strategy has a wide application prospect in clinical tumor therapy.