bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hochdimensionale neuronale Netze für Potentialhyperflächen großer molekularer und kondensierter Systeme
Authors: Behler Jörg 
Published: May 2017

AbstractModerne Simulationstechniken haben heute ein Niveau erreicht, das es ermöglicht, ein breites Spektrum von Problemen in der Chemie und in den Materialwissenschaften zu untersuchen. Trotz der Entwicklung immer leistungsfähigerer Hardware ist die Anwendung von Elektronenstrukturmethoden, die Vorhersagen ohne Rückgriff auf experimentelle Daten ermöglichen, jedoch noch immer auf kleine Systeme begrenzt, und in absehbarer Zukunft ist keine Besserung dieser Situation zu erwarten. Um auch komplexe Systeme auf atomarer Ebene verstehen zu können, ist die Entwicklung von effizienteren und gleichzeitig zuverlässigen atomistischen Potentialen in den letzten Jahren immer mehr in den Fokus gerückt. Ein vielversprechender neuer Ansatz ist die Nutzung von maschinellem Lernen (ML) zur Beschreibung der atomaren Wechselwirkungen. Nach einem Trainingsprozess mit Elektronstrukturdaten können solche ML‐Potentiale Computersimulationen um mehrere Größenordnungen beschleunigen, während die quantenmechanische Genauigkeit erhalten bleibt. Anhand einer wichtigen Klasse von ML‐Potentialen, die auf künstlichen neuronalen Netzen basiert, werden in diesem Aufsatz die Grundideen, die Anwendbarkeit und die offenen Fragen dieses Ansatzes diskutiert.
Asymmetric Synthesis of Secondary and Tertiary Boronic Esters
Authors: Collins Beatrice S. L. , Wilson Claire M. , Myers Eddie L. , Aggarwal Varinder K. 
Published: May 2017

AbstractNon‐racemic chiral boronic esters are recognised as immensely valuable building blocks in modern organic synthesis. Their stereospecific transformation into a variety of functional groups—from amines and halides to arenes and alkynes—along with their air and moisture stability, has established them as an important target for asymmetric synthesis. Efforts towards the stereoselective synthesis of secondary and tertiary alkyl boronic esters have spanned over five decades and are underpinned by a wealth of reactivity platforms, drawing on the unique and varied reactivity of boron. This Review summarizes strategies for the asymmetric synthesis of alkyl boronic esters, from the seminal hydroboration methods of H. C. Brown to the current state of the art.
A Biomass‐Derived Non‐Noble Cobalt Catalyst for Selective Hydrodehalogenation of Alkyl and (Hetero)Aryl Halides
Authors: Sahoo Basudev , Surkus Annette‐Enrica , Pohl Marga‐Martina , Radnik Jörg , Schneider Matthias , Bachmann Stephan , Scalone Michelangelo , Junge Kathrin , Beller Matthias 
Published: May 2017

AbstractHydrodehalogenation is a straightforward approach for detoxifications of harmful anthropogenic organohalide‐based pollutants, as well as removal of halide protecting groups used in multistep syntheses. A novel sustainable catalytic material was prepared from biowaste (chitosan) in combination with an earth‐abundant cobalt salt. The heterogeneous catalyst was fully characterized by transmission electron microscope, X‐ray diffraction, and X‐ray photoelectron spectroscopy measurements, and successfully applied to hydrodehalogenation of alkyl and (hetero)aryl halides with broad scope (>40 examples) and excellent chemoselectivity using molecular hydrogen as a reductant. The general usefulness of this method is demonstrated by successful detoxification of non‐degradable pesticides and fire retardants. Moreover, the potential of the catalyst as a deprotection tool is demonstrated in a multistep synthesis of (±)‐peronatin B (alkaloid).
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Authors: Behler Jörg 
Published: May 2017

AbstractModern simulation techniques have reached a level of maturity which allows a wide range of problems in chemistry and materials science to be addressed. Unfortunately, the application of first principles methods with predictive power is still limited to rather small systems, and despite the rapid evolution of computer hardware no fundamental change in this situation can be expected. Consequently, the development of more efficient but equally reliable atomistic potentials to reach an atomic level understanding of complex systems has received considerable attention in recent years. A promising new development has been the introduction of machine learning (ML) methods to describe the atomic interactions. Once trained with electronic structure data, ML potentials can accelerate computer simulations by several orders of magnitude, while preserving quantum mechanical accuracy. This Review considers the methodology of an important class of ML potentials that employs artificial neural networks.
Effect of centralization on long-term survival after resection of pancreatic ductal adenocarcinoma
Authors: Ahola R , Siiki A , Vasama K , Vornanen M , Sand J , Laukkarinen J 
Published: May 2017

Abstract

Background
Centralization of pancreatic surgery has resulted in improved short-term outcomes in a number of healthcare systems. The aim of this study was to see whether hospital volume influenced long-term prognosis, use of adjuvant therapy or histopathological evaluation of patients undergoing surgical resection for pancreatic ductal adenocarcinoma (PDAC).

Methods
Patients undergoing surgical resection of PDAC in Finland between 2002 and 2008 were identified from national registers. Demographic, histopathological, operative and oncological data were recorded, and the histopathological slides of patients who survived for more than 4 years were reviewed. Operative volume was defined according to the annual rate of pancreatoduodenectomy as: high-volume centres (HVCs; 20 or more resections per year), medium-volume centres (MVCs; 6–19 resection annually) and low-volume centres (LVCs; 5 or fewer resections annually).

Results
Some 467 patients who had undergone resectional surgery for PDAC at 22 centres were included. Patient demographics and resection types did not differ between centres. Thirty- and 90-day mortality rates were significantly lower in HVCs compared with LVCs: 0 versus 5·5 per cent (P = 0·001) and 2·5 versus 11·0 per cent (P = 0·003) respectively. Tumours in HVCs were generally at a more advanced stage than those in LVCs (stage IIB: 65·7 versus 40·6 per cent respectively; P &lt; 0·001), but with no greater use of adjuvant therapy. Significantly more patients survived for 2 years (43·3 versus 29·7 per cent; P = 0·034) and 3 years (25·4 versus 14·1 per cent; P = 0·045) after surgery in HVCs than in LVCs. More information was missing in the histopathological reports from LVCs and MVCs than in those from HVCs (P ≤ 0·002).

Conclusion
Both short- and long-term survival was significantly better for patients operated on in HVCs. Histopathological analysis appears to be more comprehensive in HVCs.
Transition‐Metal Chalcogenide/Graphene Ensembles for Light‐Induced Energy Applications
Authors: Kagkoura Antonia , Skaltsas Theodosis , Tagmatarchis Nikos 
Published: May 2017

AbstractRecently, nanomaterials that harvest solar energy and convert it to other forms of energy are of great interest. In this context, transition metal chalcogenides (TMCs) have recently been in the spotlight due to their optoelectronic properties that render them potential candidates mainly in energy conversion applications. Integration of TMCs onto a strong electron‐accepting material, such as graphene, yielding novel TMC/graphene ensembles is of high significance, since photoinduced charge‐transfer phenomena, leading to intra‐ensemble charge separation, may occur. In this review, we highlight the utility of TMC/graphene ensembles, with a specific focus on latest trends in applications, while their synthetic routes are also discussed. In fact, TMC/graphene ensembles are photocatalytically active and superior as compared to intact TMCs analogues, when examined toward photocatalytic H2 evolution, dye degradation and redox transformations of organic compounds. Moreover, TMC/graphene ensembles have shown excellent prospect when employed in photovoltaics and biosensing applications. Finally, the future prospects of such materials are outlined.
Inorganic Colloidal Perovskite Quantum Dots for Robust Solar CO2 Reduction
Authors: Hou Jungang , Cao Shuyan , Wu Yunzhen , Gao Zhanming , Liang Fei , Sun Yiqing , Lin Zheshuai , Sun Licheng 
Published: May 2017

AbstractInorganic perovskite quantum dots as optoelectronic materials have attracted enormous attention in light‐harvesting and emitting devices. However, photocatalytic conversion based on inorganic perovskite halides has not been reported. Here, we have synthesized colloidal quantum dots (QDs, 3–12 nm) of cesium lead halide perovskites (CsPbBr3) as a new type of photocatalytic material. The band gap energies and photoluminescence (PL) spectra are tunable over the visible spectral region according to quantum size effects on an atomic scale. The increased carrier lifetime revealed by time‐resolved PL spectra, indicates the efficient electron‐hole separation and transfer. As expected, the CsPbBr3 QDs with high selectivity of greater than 99 % achieve an efficient yield of 20.9 μmol g−1 towards solar CO2 reduction. This work has opened a new avenue for inorganic colloidal perovskite materials as efficient photocatalysts to convert CO2 into valuable fuels.
Geographic variation and risk factors for systemic and limb ischemic events in patients with symptomatic peripheral artery disease: Insights from the REACH Registry
Authors: Abtan Jérémie , Bhatt Deepak L. , Elbez Yedid , Sorbets Emmanuel , Eagle Kim , Reid Christopher M. , Baumgartner Iris , Wu David , Hanson Mary E. , Hannachi Hakima , Singhal Puneet K. , Steg Philippe Gabriel , Ducrocq Gregory ,   for the REACH Registry Investigators
Published: May 2017

BackgroundPatients with symptomatic peripheral artery disease (PAD) are at high risk of ischemic events. However, data about predictors of this risk are limited.HypothesisWe analyzed baseline characteristics and 4‐year follow‐up of patients enrolled in the international REduction of Atherothrombosis for Continued Health (REACH) Registry with symptomatic PAD and no history of stroke/transient ischemic attack to describe annual rates of recurrent ischemic events globally and geographically.MethodsThe primary outcome was systemic ischemic events (composite of cardiovascular death, myocardial infarction, or stroke) at 4 years. The secondary outcome was limb ischemic events (composite of lower limb amputation, peripheral bypass graft, and percutaneous intervention for PAD) at 2 years. Multivariate analysis identified risk factors associated with recurrent ischemic events.ResultsThe primary endpoint rate reached 4.7% during the first year and increased continuously (by 4%–5% each year) to 17.6% by year 4, driven mainly by cardiovascular mortality (11.1% at year 4). Japan experienced lower adjusted ischemic rates (P < 0.01) vs North America. Renal impairment (P < 0.01), congestive heart failure (P < 0.01), history of diabetes (P < 0.01), history of myocardial infarction (P = 0.01), vascular disease (single or poly, P < 0.01), and older age (P < 0.01) were associated with increased risk of systemic ischemic events, whereas statin use was associated with lower risk (P = 0.03). The limb ischemic event rate was 5.7% at 2 years.ConclusionsFour‐year systemic ischemic risk in patients with PAD and no history of stroke or transient ischemic attack remains high, and was mainly driven by cardiovascular mortality.
Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations
Authors: Deganutti Giuseppe , Welihinda Ajith , Moro Stefano 
Published: May 2017

AbstractAdenosine deaminase converts adenosine into inosine. In contrast to adenosine, relatively little attention has been paid to the physiological roles of inosine. Nevertheless, recent studies have demonstrated that inosine has neuroprotective, cardioprotective, immunomodulatory, and antidepressive effects. Inosine was recently shown to be a less potent agonist than adenosine at the A2A adenosine receptor. To better depict the differences in the mechanisms of receptor recognition between adenosine and inosine, we carried out supervised molecular dynamics (SuMD) simulations, and the results are analyzed herein.
Color characteristic of Castle District built on the hill
Authors: Nemcsics Antal , Takács Jenő 
Published: May 2017

AbstractIn this article the used of the colordynamic planning method is described and applied as an example to the façade of a building in Buda. The method of colordynamic planning consists of 3 essential parts. In the first part we decide on the limits of the color range to be used, based upon the requirements of the subject of planning. The decision on these limits is closely linked to the coordinates of the Coloroid system. In the second part the planner creates harmonic color scales from the previously selected color range. In this work he is helped by rules of the Coloroid system, based on harmony thresholds. In the third part the planner selects the color harmony combinations considered suitable by him. Following that, he finalizes the Coloroid coordinates of the proposed colors most suitable for the project. For the presentation of the colordynamic planning method, based on the Coloroid system, we use a real database of a colordynamic plan, which was awarded the first prize in an international competition.
Corporate Social Responsibility and Governance: Information Disclosure in Multinational Corporations
Authors: Kaymak Turhan , Bektas Eralp 
Published: May 2017

AbstractMultinational corporations (MNCs) are facing increasing pressure on two fronts – the demand for more transparency and disclosure and the need to implement good corporate governance practices. This paper develops several testable hypotheses that address these issues based on agency theory and stakeholder management approach arguments. As such, the relationship between corporate social responsibility (CSR) programs and firm‐level governance structures are discussed. CSR is measured using Transparency International's study on the disclosure practices of the world's largest MNCs. Links between board size, board independence, and duality are explored. The results indicate that board independence and board size are strongly and positively related to several CSR practices. In addition, extractive industries have a significant and positive impact on the level of CSR activities. Policy and managerial implications related to these findings are also discussed. Copyright © 2017 John Wiley & Sons, Ltd and ERP Environment
Rates and relations of mitochondrial genome evolution across the Echinoidea, with special focus on the superfamily Odontophora
Authors: Láruson Áki Jarl 
Published: May 2017

AbstractIn order to better characterize the placement of genus Tripneustes, as a representative of the Toxopneustidae family within the broader sea urchin mitochondrial (MT) phylogeny, the complete MT genome of Tripneustes gratilla was generated and compared with all published echinoid MT genomes currently available on NCBI GenBank. The MT genome phylogeny supports the existence of the superfamily Odontophora (consisting of the families Strongylocentrotidae, Echinometridae, and Toxopneustidae). A relaxed molecular‐clock time calibration suggests a split between the three key Odontophore MT lineages occurred during the late Eocene/Oligocene. Major global oceanographic changes have been inferred during this time frame, potentially driving species diversification through environmental selection pressures. To test for signatures of selection acting on the mitochondria, the historical rate of gene evolution of individual MT genes was assessed through a branch‐site comparison of nonsynonymous to synonymous substitution ratios (ω). Models of positive selection and neutral evolution, as compared via a likelihood ratio test, show no evidence of strong historical positive selection on mitochondrial genes at the genesis of the Odontophora. However, while pairwise ω comparison revealed signatures of strong negative selection, relatively elevated ω values were observed within the Strongylocentrotus genus.
Estimation of large wood budgets in a watershed and river corridor at interdecadal to interannual scales in a cold‐temperate fluvial system
Authors: Boivin Maxime , Buffin‐Bélanger Thomas , Piégay Hervé 
Published: May 2017

AbstractLarge wood (LW) is a ubiquitous feature in rivers of forested watersheds worldwide, and its importance for river diversity has been recognized for several decades. Although the role of LW in fluvial dynamics has been extensively documented, there is a need to better quantify the most significant components of LW budgets at the river scale. The purpose of our study was to quantify each component (input, accumulation, and output) of a LW budget at the reach and watershed scales for different time periods (i.e. a 50‐year period, decadal cycle, and interannual cycle). The LW budget was quantified by measuring the volumes of LW inputs, accumulations, and outputs within river sections that were finally evacuated from the watershed. The study site included three unusually large but natural wood rafts in the delta of the Saint‐Jean River (SJR; Québec, Canada) that have accumulated all LW exported from the watershed for the last 50 years. We observed an increase in fluvial dynamics since 2004, which led to larger LW recruitment and a greater LW volume trapped in the river corridor, suggesting that the system is not in equilibrium in terms of the wood budget but is rather recovering from previous human pressures as well as adjusting to hydroclimatic changes. The results reveal the large variability in the LW budget dynamics during the 50‐year period and allow us to examine the eco‐hydromorphological trajectory that highlights key variables (discharge, erosion rates, bar surface area, sinuosity, wood mobility, and wood retention). Knowledge on the dynamics of these variables improves our understanding of the historical and future trajectories of LW dynamics and fluvial dynamics in gravel‐bed rivers. Extreme events (flood and ice‐melt) significantly contribute to LW dynamics in the SJR river system. Copyright © 2017 John Wiley & Sons, Ltd.
Inhibition of soil microbial activity by nitrogen-based energetic materials
Authors: Kuperman Roman G. , Minyard Morgan L. , Checkai Ronald T. , Sunahara Geoffrey I. , Rocheleau Sylvie , Dodard Sabine G. , Paquet Louise , Hawari Jalal 
Published: May 2017

Abstract

We investigated individual toxicities of the nitrogen-based energetic materials (EMs) 2,4-dinitrotoluene (2,4-DNT); 2-amino-4,6-dinitrotoluene (2-ADNT); 4-amino-2,6-dinitrotoluene (4-ADNT); and nitroglycerin (NG) on microbial activity in Sassafras sandy loam (SSL) soil, which has physicochemical characteristics that support very high qualitative relative bioavailability for organic chemicals. Batches of SSL soil for basal respiration (BR) and substrate-induced respiration (SIR) assays were separately amended with individual EMs or acetone carrier control. Total microbial biomass carbon (biomass C) was determined from CO2 production increases after addition of 2500 mg/kg of glucose–water slurry to the soil. Exposure concentrations of each EM in soil were determined using US Environmental Protection Agency method 8330A. Basal respiration was the most sensitive endpoint for assessing the effects of nitroaromatic EMs on microbial activity in SSL, whereas SIR and biomass C were more sensitive endpoints for assessing the effects of NG in soil. The orders of toxicity (from greatest to least) were 4-ADNT &gt; 2,4-DNT = 2-ADNT &gt; NG for BR; but for SIR and biomass C, the order of toxicity was NG &gt; 2,4-DNT &gt; 2-ADNT = 4-ADNT. No inhibition of SIR was found up to and including the greatest concentration of each ADNT tested in SSL. These ecotoxicological data will be helpful in identifying concentrations of contaminant EMs in soil that present acceptable ecological risks for biologically mediated processes in soil. Environ Toxicol Chem 2017;36:2981–2990. Published 2017 Wiley Periodicals Inc. on behalf of SETAC.This article is a US government work and, as such, is in the public domain in the United States of America.
Type I interferon pathway in CNS homeostasis and neurological disorders
Authors: Blank Thomas , Prinz Marco 
Published: May 2017

AbstractType I interferons (IFNs), IFN‐α and IFN‐β, represent the major effector cytokines of the host immune response against viruses and other intracellular pathogens. These cytokines are produced via activation of numerous pattern recognition receptors, including the Toll‐like receptor signaling network, retinoic acid‐inducible gene‐1 (RIG‐1), melanoma differentiation‐associated protein‐5 (MDA‐5) and interferon gamma‐inducible protein‐16 (IFI‐16). Whilst the contribution of type I IFNs to peripheral immunity is well documented, they can also be produced by almost every cell in the central nervous system (CNS). Furthermore, IFNs can reach the CNS from the periphery to modulate the function of not only microglia and astrocytes, but also neurons and oligodendrocytes, with major consequences for cognition and behavior. Given the pleiotropic nature of type I IFNs, it is critical to determine their exact cellular impact. Inappropriate upregulation of type I IFN signaling and interferon‐stimulated gene expression have been linked to several CNS diseases termed “interferonopathies” including Aicardi–Goutieres syndrome and ubiquitin specific peptidase 18 (USP18)‐deficiency. In contrast, in the CNS of mice with virus‐induced neuroinflammation, type I IFNs can limit production of other cytokines to prevent potential damage associated with chronic cytokine expression. This capacity of type I IFNs could also explain the therapeutic benefits of exogenous type I IFN in chronic CNS autoimmune diseases such as multiple sclerosis. In this review we will highlight the importance of a well‐balanced level of type I IFNs for healthy brain physiology, and to what extent dysregulation of this cytokine system can result in brain ‘interferonopathies’.
Effects of tissue and gender on macromolecule suppressed gamma‐aminobutyric acid
Authors: Saleh Muhammad G. , Near Jamie , Alhamud Alqadafi , van der Kouwe André J. W. , Meintjes Ernesta M. 
Published: May 2017

AbstractThe aims of this study are to determine the ratio of concentration of GABA in grey matter to concentration of GABA in white matter (GABAGM/GABAWM) and compare with literature values, and to investigate gender‐related differences in GABA in healthy subjects. Twenty healthy subjects were scanned using a motion and shim navigated MEGA‐SPECIAL MRS sequence. For every subject, two acquisitions were performed for each of two regions, the anterior cingulate cortex (ACC) and medial‐parietal cortex (PAR), with the order interleaved. Absolute GABA (GABAH2O) and GABA/Cr concentrations were measured using LCModel. LCModel fitting revealed an overall average Cramer–Rao Lower Bounds ≈10%. The GABAGM/GABAWM for both GABAH2O and GABA/Cr are 3 and 1.5, respectively, and in agreement with the literature. The ACC revealed no gender‐related differences in GABA. The PAR revealed time‐related changes in concentrations of GABA in male participants and thus gender‐related differences. The higher concentration of GABA in GM than in WM found in this study and literature might be reflective of heterogeneous distribution of GABA around the brain. The gender‐ and time‐related differences in the PAR emphasize that gender‐ and time‐matching are critical for GABA scans.