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The AiiDA-KKR plugin and its application to highthroughput impurity embedding into a topological insulator

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npj Computational Materials 2021年第1期7卷 108-116页

作者： Philipp Rüßmann fabian Bertoldoand Stefan Blügel Peter Grünberg Institut and Institute for Advanced Simulation Forschungszentrum Jülich and JARAD-52425 JülichGermany

The ever increasing availability of supercomputing resources led computer-based materials science into a new era of highthroughput ***,Pizzi et *** the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a *** present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function *** capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator *** results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of *** includes the study of spin moments,the impurity’s tendency to form in-gap states or its effect on the charge doping of the *** properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.

关键词： method topological embedding

Four-wheel-drive immune protection

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Signal Transduction and Targeted Therapy 2022年第10期7卷 3637-3638页

作者： fabian Heinrich Susanne Krasemann Institute of Legal Medicine University Medical Center Hamburg Eppendorf20251 HamburgGermany Institute of Neuropathology University Medical Center Hamburg Eppendorf20251 HamburgGermany

In a recent study published in Cell,Zhang and colleagues provide the first longitudinal study comparing four different COVID-19 vaccines head-to-head for binding and neutralizing antibodies,spike-specific CD4+or CD8+T... 详细信息

关键词： antibodies immune vaccines

Bioelemental patterns in the cerebrospinal fluid as potential biomarkers for neurodegenerative disorders

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Neural Regeneration Research 2018年第8期13卷 1356-1357页

作者： fabian Maass Paul Lingor Department of Neurology University Medical Center GoettingenGermany cluster of excellence nanoscale microscopy and molecular Physiology of the Brain(CNMPB) GoettingenGermany

Neurodegenerative disorders like Parkinson＇s disease （PD） or atypi- cal Parkinsonian syndromes including the different synucleinopa- thies and tauopathies are an important burden for patients, rela- tives, care pro... 详细信息

关键词： PD Bioelemental patterns in the cerebrospinal fluid as potential biomarkers for neurodegenerative disorders

Procalcitonin in inflammatory bowel disease: Drawbacks and opportunities

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World Journal of Gastroenterology 2017年第47期23卷 8283-8290页

作者： Giuseppe Lippi fabian Sanchis-Gomar Section of Clinical Biochemistry University of Verona Leon H. Charney Division of Cardiology New York University School of Medicine Department of Physiology Faculty of Medicine University of Valencia and INCLIVA Biomedical Research Institute

The measurement of procalcitonin has recently become a mainstay for the diagnosis and therapeutic management of severe bacterial infections, especially those sustained by Gram-negative bacteria. Therefore, the aim of this article is to provide a narrative overview on the potential role of procalcitonin measurement in patients with inflammatory bowel disease(IBD). According to the available scientific literature, the clinical significance of procalcitonin for diagnosing IBD or monitoring disease activity remains elusive, and its association with disease severity is confined to a limited number of case-control studies, with low sample size. Nevertheless, literature data also suggests that a supranormal procalcitonin serum concentration(i.e., > 0.5 ng/m L) may reflect the presence of a number of infective complications in IBD, especially bacterial enterocolitis, bacterial gastroenteritis, intraabdominal abscess, postsurgical infection and sepsis. Rather than for diagnosing or assessing disease activity, the measurement of this biomarker may hence retain practical clinical significance for early prediction, timely diagnosis and therapeutic monitoring of many IBDassociated infections and complications.

关键词： Intestinal bowel disease Chron’s disease Ulcerative colitis Procalcitonin

On Unsupervised Training of Multi-Class Regularized Least-Squares Classifiers

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Journal of Computer Science & Technology 2014年第1期29卷 90-104页

作者： Tapio Pahikkala Antti Airola fabian Gieseke Oliver Kramer ACM IEEE Department of Information Technology University of Turku Department of Computer Science University of Copenhagen Computer Science Department Carl von Ossietzky University of Oldenburg

In this work we present the first efficient algorithm for unsupervised training of multi-class regularized least- squares classifiers. The approach is closely related to the unsupervised extension of the support vector machine classifier known as maximum margin clustering, which recently has received considerable attention, though mostly considering the binary classification case. We present a combinatorial search scheme that combines steepest descent strategies with powerful meta-heuristics for avoiding bad local optima. The regularized least-squares based formulation of the problem allows us to use matrix algebraic optimization enabling constant time checks for the intermediate candidate solutions during the search. Our experimental evaluation indicates the potential of the novel method and demonstrates its superior clustering performance over a variety of competing methods on real world datasets. Both time complexity analysis and experimental comparisons show that the method can scale well to practical sized problems.

关键词： unsupervised learning multi-class regularized least-squares classification maximum margin clustering combinatorial optimization

Determination of a Safe Distance for Atomic Hydrogen Depositions in Hot-Wire Chemical Vapour Deposition by Means of CFD Heat Transfer Simulations

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Fluid Dynamics & Materials Processing 2020年第2期16卷 225-235页

作者： Lionel fabian Fourie Lynndle Square Department of Physics and Astronomy University of the Western CapeBellville7535South Africa Department of Physics North-West UniversityPotchefstroom2520South Africa

A heat transfer study was conducted,in the framework of Computational Fluid Dynamics(CFD),on a Hot-Wire Chemical Vapour Deposition(HWCVD)reactor chamber to determine a safe deposition distance for atomic hydrogen produced by *** objective of this study was to show the feasibility of using heat transfer simulations in determining a safe deposition distance for deposition of this *** CFD simulations were set-up and solved within the framework of the CFD packages of OpenFOAM namely;snappyHexMesh for mesh generation,buoyantSimpleFoam and rhoSimpleFoam as the solvers and paraView as the post-processing *** a standard set of deposition parameters for the production of atomic hydrogen by HWCVD,plots of the gas temperature in the deposition region were *** these plots,we were able to determine a safe deposition distance in the HWCVD reactor to be in the range between 3 and 4 cm from the filament.

关键词： Heat transfer HWCVD OpenFOAM atomic hydrogen

Wetting and its influence on the filtration ability of ceramic foam filters

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Particuology 2015年第1期13卷 50-57页

作者： fabian Heuzeroth J?rg Fritzsche Urs A.Peuker Institute of Mechanical Process Engineering and Mineral Processing

Deep bed filtration in aqueous media is a well-known process for solid-liquid separation. However, the use of deep bed filtration for the purification of metal melts is a relatively new field of application, In particular, the separation mechanism of metal melts filtration is a new area for investigation. The current paper aims at examining the influence of wetting on the filtration efficiency of ceramic foam filters that is an important feature of the metal melts filtration process. A model system was designed using water and alumina particles （〈200μm）. The particles and filter medium were coated to model poor wetting. Thus, examination of the influence of wetting on the adhesion energy and filtration performance was possible. Furthermore, the effect of fluid velocity was studied. To this end, the experiments were carried out under atmospheric conditions and at 20℃. The findings showed that poor wetting between the fluid and solid phase significantly increased the filtration efficiency.

关键词： Deep bed filtration Adhesion energy Atomic force microscopy Wetting

Glyphosate-based herbicide: a risk factor for demyelinating conditions of the peripheral nervous system?

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Neural Regeneration Research 2019年第12期14卷 2079-2080页

作者： fabian Szepanowski Christoph Kleinschnitz Mark Stettner Department of Neurology University Medicine Essen University Duisburg-Essen

Glyphosate is a broad-spectrum herbicide originally introduced to the market in 1974 by the agrochemical company Monsanto. More than 40 years down the line, glyphosate has become one of the most economically meaningful herbicides, with a global use of more than 1.8 million pounds in 2014 (Benbrook, 2016). In non resistant plants, glyphosate is widely believed to exert its herbicidal effect via inhibition of the 5-enolpyruvylshikimate-3-phosphate synthase, an enzyme of the shikimate pathway required for the biosynthesis of aromatic amino acids in plants and most microorganisms such as fungi, bacteria and some protozoans.

关键词： Glyphosate-based herbicide broad-spectrum herbicide economically meaningful herbicides

Attitude toward preventive counseling and healthy practices among medical students at a Colombian university

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Frontiers of Medicine 2015年第2期9卷 251-259页

作者： Luz Helena Alba Nora Badoui fabian Gil Department of Preventive and Social Medicine Pontificia Universidad Javeriana Bogota Colombia Department of Clinical Epidemiology and Biostatistics Pontificia Universidad Javeriana Bogota Colombia

Unhealthy behaviors of medical students influence their attitudes toward preventive counseling. The burden of chronic diseases is continually growing in developing countries, emphasizing the need for the increased role of general practitioners in preventive counseling. The objective of this study was to describe the effect of medical training on the risk profiles and attitudes of medical students toward preventive counseling in a Colombian university. Students in their first and fifth years of training were surveyed using the ＂Healthy Doctor = Healthy Patient＂ questionnaire to assess counseling attitudes; personal practices, such as risky drinking, smoking, inadequate nutrition, and non-compliance with physical activity recommendations; and the university environment. The association among these components was estimated, as well as the effect of the university environment. Risky drinking and smoking decreased from first to fifth year （59.3% vs. 37.1%, P = 0.021 and 31.5~ vs. 25.9%, P = 0.51, respectively）, whereas inadequate nutrition and non-compliance with physical activity recommendations increased. Physical activity （PA） was associated with positive counseling attitude （ORs： nutrition 7.6; alcohol 5.2; PA 10.6）. Areas governed by institutional policies that are emphasized in the curriculum positively affected student practices. PA promoted preventive counseling and healthy lifestyles most effectively. Universities should therefore strengthen their preventive medicine curricula and modify social determinants.

关键词： lifestyle medical students preventive medicine counseling universities schools medical