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Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

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npj Computational Materials 2022年第1期8卷 378-391页

作者： Marcel F.Langer Alex Goeßmann matthias Rupp NOMAD Laboratory Fritz Haber Institute of the Max Planck SocietyBerlinGermany Machine Learning Group Technische Universität BerlinBerlinGermany Institute of Mathematics Technische Universität BerlinBerlinGermany Citrine Informatics Redwood CityCAUSA Department of Computer and Information Science University of KonstanzKonstanzGermany

Computational study of molecules and materials from first principles is a cornerstone of physics,chemistry,and materials science,but limited by the cost of accurate and precise *** settings involving many simulations,machine learning can reduce these costs,often by orders of magnitude,by interpolating between reference *** requires representations that describe any molecule or material and support *** comprehensively review and discuss current representations and relations between *** selected state-of-the-art representations,we compare energy predictions for organic molecules,binary alloys,and Al–Ga–In sesquioxides in numerical experiments controlled for data distribution,regression method,and hyper-parameter optimization.

关键词： alloys corners precise

Studies of Rainfall Induced Landslides Along NH-39 of Manipur,India

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地学前缘 2009年第S1期16卷 53-54页

作者： th.Dolendro Singh Department of Earth Science Manipur University

Landslide is one of the most frequently occurring natural hazards in Manipur which is a tectonically active ***-induced landslides are studied along NH-39 to find out the impact of *** rainfall-induced landslides are usually shallow slips in nature and the volume of slip mass is not very large, the damage caused to the properties and infrastructures can be quite serious due to their highly frequent ***-39,which is one of the life lines of Manipur,is regularly affected by frequent landslides during rainy season and the frequency is increasing at present as compared to the recent *** lands-

关键词： rainfall-induced landslides hazards DEM GIS

Introduction:innovative heritage-based post-crisis urban recovery strategies

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Built Heritage 2023年第2期7卷 1-2页

作者： Christer Gustafsson matthias Ripp Department of Art History Uppsala University(SE)UppsalaSweden Department for cultural heritage RegensburgGermany

Resilience is a concept that has become more and more common during the last *** used in physics and psychology,just recently it has been transferred to the feld of urban planning,urban development and cultural *** purpose of this Special Issue of the international journal Built Heritage is to examine,and discuss,how the concept of resilience can be related to cultural *** understand resilience here in the sense of the SHELTER Resilience defnition which defnes diferent phases before,during and after a disaster or crisis.

关键词： journal disaster heritage

the bumpy road of purinergic inhibitors to clinical application in immune-mediated diseases

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Neural Regeneration Research 2024年第6期19卷 1206-1211页

作者： matthias T.Wyss Christine Heuer Marina Herwerth Institute of Pharmacology and Toxicology University of ZurichZürichSwitzerland Neuroscience Center Zurich(ZNZ) University of Zurich and ETH ZurichZürichSwitzerland Neurology Department University Hospital of ZurichZürichSwitzerland

Purinergic signaling plays important roles throughout the body in the regulation of organ functions during and following the disruption of *** is also reflected by the widespread expression of two families of purinergic receptors(P1 and P2)with numerous *** the last few decades,there has been increasing evidence that purinergic signaling plays an important role in the regulation of immune ***,signals mediated by P2 receptors have been shown to contribute to immune system-mediated ***,interference with P2 receptors may be a promising strategy for the modulation of immune *** only a few clinical studies have been conducted in isolated entities with limited success,preclinical work suggests that the use of P2 receptor inhibitors may bear some promise in various autoimmune *** the association of P2 receptors with several disorders from this field,the use of P2 receptor antagonists in clinical therapy is still very *** this narrative review,we briefly review the involvement of the purinergic system in immunological responses and clinical studies on the effect of purinergic inhibition on autoimmune *** then open the aperture a bit and show some preclinical studies demonstrating a potential effect of purinergic blockade on autoimmune *** suramin,a non-specific purinergic inhibitor,as an example,we further show that off-target effects could be responsible for observed effects in immunological settings,which may have interesting ***,we believe that it is worthwhile to further investigate this hitherto underexplored area.

关键词： autoimmune diseases neurological disorders purinergic system P2 receptor inhibitors suramin

Catheter-directed thrombolysis in inflammatory bowel diseases:Report of a case

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World Journal of Gastroenterology 2012年第34期18卷 4791-4793页

作者： Péter Ilonczai Judit Tóth László Tóth István Altorjay Zoltán Boda Károly Palatka Division of Haemostasis 2nd Department of MedicineMedical and Health Science CentreUniversity of Debrecen4032 DebrecenHungary Euromedic Diagnostics Hungary Ltd. Medical and Health Science CentreUniversity of Debrecen4032 DebrecenHungary Department of Pathology Medical and Health Science CentreUniversity of Debrecen4032 DebrecenHungary Division of Gastroenterology 2nd Department of MedicineMedical and Health Science CentreUniversity of Debrecen4032 DebrecenHungary

In patients with inflammatory bowel diseases (IBD) the prevalence of thrombosis is 6.2%, the average incidence of thromboembolism (TE) is 3.6 times higher compared to normal population. the TE is a common extraintestinal complication of IBD, squarely associated with the IBD activity. the application of antico-agulant and thrombolytic therapy in severe IBD is an unresolved issue. Herein we report the first case in literature of an active IBD patient with an upper limb acute arterial occlusion and successful catheter-directed thrombolysis (CDT). A 46-year-old male patient is reported who had Crohn's disease for 10 years. His right hand suddenly became cold and painful. Angiography proved acute occlusion of the brachial and radial artery. Vascular surgery intervention was not applicable. Endoscopy showed extended, severe inflammation of the colon. Despite the severe endoscopic findings, frequent bloody stools and moderate anaemia, CDT with recombinant tissue plasminogen activator was performed. the control angiography proved improvement, the radial artery pulse appeared. No bleeding complication was observed. this case supports that CDT-after careful estimation of the bleeding risk-can be effective and safe in patients with severe or life-threatening TE and active IBD.

关键词： Inflammatory bowel disease Crohn's dis-ease thromboembolism Catheter-directed thromboly-sis Gastrointestinal haemorrhage

A numerical and experimental comparison of heat transfer in a quasi two-dimensional packed bed

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Particuology 2024年第1期84卷 136-144页

作者： matthias Tyslik Mirko Ebert Martin Schiemann Siegmar Wirtz Christian Lessig Department of Energy Plant Technology Ruhr-University BochumGermany Institute for Simulation and Graphics Otto-von-Guericke-Universität MagdeburgGermany

Heat transfer plays a major role in many industrial processes taking place in packed *** accurate and reliable simulation of the heat exchange between particles is therefore crucial for a reliable operation and to optimize the processes in the *** discrete ordinates method(DOM)provides an established numerical technique to model radiative heat transfer in granular media that offers the possibility to consider the directional dependence of the radiation *** this work,DOM is compared with Monte Carlo ray tracing,which provides an alternative method for heat transfer ***-rically simple configurations are used to investigate the influence of the angular discretization on the accuracy of the results and the computation time in both *** obtained insights are then transferred to a more complex configuration of a quasi two-dimensional test rig consisting of metal rods for which also experimental results are *** results show that both DOM and Monte Carlo ray tracing allow for an accurate simulation of heat transfer in packed *** Carlo ray tracing requires thereby computation times that are surprisingly competitive(although still somewhat slower)compared to DOM and allows for an easier computation of highly accurate reference *** our preliminary comparison to the experimental test rig,Monte Carlo ray tracing also provides the advantage that it can more easily model highly specular materials such as stainless *** methods are comparable for diffuse materials such as magnesium oxide.

关键词： Heat transfer Discrete ordinates method Monte Carlo ray tracing

A role for uninjured afferents in neuropathic pain

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生理学报 2008年第5期60卷 605-609页

作者： Richard A. Meyer matthias Ringkamp Departments of Neurosurgeory Johns Hopkins University Baltimore MD 21205 USA Departments of Biomedical Engineering and the Johns Hopkins University Baltimore MD 21205 USA Departments of Applied Physics Laboratory Johns Hopkins University Baltimore MD 21205 USA

Diseases and injuries to the nervous system can lead to a devastating chronic pain condition called neuropathic *** review changes that occur in the peripheral nervous system that may play a role in this *** animal models for neuropathic pain involve an injury to one or more peripheral *** such an injury,the nerve fibers that have been injured exhibit many abnormal properties including the development of spontaneous neural activity as well as a change in the expression of certain genes in their cell *** data indicate that adjacent,uninjured nerve fibers also exhibit significant *** changes are thought to be driven by injury-induced alterations in the milieu surrounding the uninjured nerve and nerve ***,alteration in neural signaling in both injured and uninjured neurons play a role in the development of neuropathic pain after peripheral nerve injury.

关键词：神经性疼痛病症临床分析感觉神经元

Numerical Simulation of Waves in Periodic Structures

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Communications in Computational Physics 2009年第5期5卷 849-870页

作者： matthias Ehrhardt Houde Han Chunxiong Zheng Weierstraß-Institut fur Angewandte Analysis und Stochastik Mohrenstr.3910117 BerlinGermany Department of Mathematical Sciences Tsinghua UniversityBeijing 100084China

In this work we improve and extend a technique named recursive doubling procedure developed by Yuan and Lu[*** Technology 25(2007),3649-3656]for solving periodic array *** turns out that when the periodic array contains an infinite number of periodic cells,our method gives a fast evaluation of the exact boundary Robin-to-Robin mapping if the wave number is complex,or real but in the stop *** technique is also used to solve the time-dependent Schr¨odinger equation in both one and two dimensions,when the periodic potential functions have some local defects.

关键词： Periodic media Helmholtz equation Schrodinger equation Dirichlet-to-Neumann maps Robin-to-Robin maps band structure Floquet-Bloch theory high-order finite elements

Efficient Numerical Valuation of Continuous Installment Options

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Advances in Applied Mathematics and Mechanics 2011年第2期3卷 141-164页

作者： Anton Mezentsev Anton Pomelnikov matthias Ehrhardt IDE Halmstad UniversityBox 82330118HalmstadSweden Lehrstuhl fur Angewandte Mathematik und Numerische Analysis Fachbereich C-Mathematik und NaturwissenschaftenBergische Universitat WuppertalGaußstr.2042119 WuppertalGermany

In this work we investigate the novel Kryzhnyi method for the numerical inverse Laplace transformation and apply it to the pricing problem of continuous installment *** compare the results with the one obtained using other classical methods for the inverse Laplace transformation,like the Euler summation method or the Gaver-Stehfest method.

关键词： Installment options Black-Scholes equation numerical inverse Laplace transform Gaver-Stehfest method Euler summation method optimal stopping problem non-monotonic stopping boundary