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| 1 | Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials显示文摘Recently,high-entropy alloys(HEAs)have attracted wide attention due to their extraordinary materials properties.A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.Ab initio calculations have emerged as a powerful approach that complements experiment.However,for multicomponent alloys existing approaches suffer from the chemical complexity involved.In this work we propose a method for studying HEAs computationally.Our approach is based on the application of machine-learning potentials based on ab initio data in combination with Monte Carlo simulations.The high efficiency and performance of the approach are demonstrated on the prototype bcc NbMoTaW HEA.The approach is employed to study phase stability,phase transitions,and chemical short-range order.The importance of including local relaxation effects is revealed:they significantly stabilize single-phase formation of bcc NbMoTaW down to room temperature.Finally,a so-far unknown mechanism that drives chemical order due to atomic relaxation at ambient temperatures is discovered. | Tatiana Kostiuchenko Fritz Körmann Jörg Neugebauer Alexander Shapeev | 2019 | npj Computational Materials2019，，1： | 17 |
| 2 | Recurrent thrombotic occlusion of a transjugular intrahepatic portosystemic stent-shunt due to activated protein C resistance显示文摘The transjugular intrahepatic portosystemic stent-shunt (TIPS) has successfully been used in the management of refractory variceal bleeding and ascites in patients with portal hypertension. Major drawbacks are the induction of hepatic encephalopathy and shunt dysfunction. We present a 59-year-old woman with alcoholic liver cirrhosis who received a TIPS because of recurrent bleeding from esophageal varices. Stent occlusion occurred 4 mo after placement of the TIPS. Laboratory testing revealed resistance to activated protein C (APC). Combination therapy with low-dose enoxaparin and clopidogrel could not prevent her recurrent stent occlusion. Finally, therapy with high-dose enoxaparin was sufficient to prevent further shunt complications up to now (follow-up period of 1 year). In conclusion, early occlusion of a TIPS warrants testing for thrombophilia. If risk factors are confirmed,anticoagulation should be intensified. There are currently no evidence-based recommendations regarding the best available anticoagulant therapy and surveillance protocol for patients with TIPS. | Elmar Siewert Jan Salzmann Edmund Purucker Karl Schürmann Siegfried Matern | 2005 | World Journal of Gastroenterology2005，11，32： | 7 |
| 3 | 肠道菌群促进血管紧张素Ⅱ诱导的高血压和血管功能障碍显示文摘肠道微生物对宿主生理反应及对免疫功能的发展来说必不可少。肠道菌群对血压和全身血管功能等这些由免疫细胞功能决定的生理过程的影响知之甚少。方法:与常规饲养的小鼠(conventionally raised rats,CONV-R)比较,未受任何细菌影响的无菌小鼠(GF)表现出较为严重的全身性辅助性T细胞1型滞后。 | 刘莉 叶鹏 Karbach SH Schnfelder T Brandao I Wilms E Hrmann N Jckel S Schüler R Finger S Knorr M Lagrange J Brandt M Waisman A Kossmann S Schüfer K Münzel T Reinhardt C Wenzel P | 2016 | 中华高血压杂志2016，24，10： | 5 |
| 4 | Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe显示文摘We present the magnetic Moment Tensor Potentials(mMTPs),a class of machine-learning interatomic potentials,accurately reproducing both vibrational and magnetic degrees of freedom as provided,e.g.,from first-principles calculations.The accuracy is achieved by a two-step minimization scheme that coarse-grains the atomic and the spin space.The performance of the mMTPs is demonstrated for the prototype magnetic system bcc iron,with applications to phonon calculations for different magnetic states,and molecular-dynamics simulations with fluctuating magnetic moments. | Ivan Novikov Blazej Grabowski Fritz Körmann Alexander Shapeev | 2022 | npj Computational Materials2022，，1： | 4 |
| 5 | 克隆病的外科治疗显示文摘克隆病是一种自发性慢性炎症性肠病,由 Crohn等于1932年据52例病例首次报道。克隆病的流行病学特点:好发于西方工业化国家,妇女发病高于男性1.5倍,好发于30多岁。在欧洲克隆病的发生据4~6位,每100 000人中有50~100人发病。克隆病可侵袭整个消化道,好发部位为末端回肠。肉眼观见肠粘膜疱疹样溃疡。 | G.Schürmann C.Krieglstein C.Herfarth 张林 | 1998 | 德国医学1998，15，4： | 2 |
| 6 | Temperature-dependent phonon spectra of magnetic random solid solutions显示文摘A first-principles-based computational tool for simulating phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed.The method takes fluctuations of force constants due to magnetic excitations as well as due to chemical disorder into account.The developed approach correctly predicts the experimentally observed unusual phonon hardening of a transverse acoustic mode in Fe–Pd an Fe–Pt Invar alloys with increasing temperature.This peculiar behavior,which cannot be explained within a conventional harmonic picture,turns out to be a consequence of thermal magnetic fluctuations.The proposed methodology can be straightforwardly applied to a wide range of materials to reveal new insights into physical behaviors and to design materials through computation,which were not accessible so far. | Yuji Ikeda Fritz Körmann Biswanath Dutta Abel Carreras Atsuto Seko Jörg Neugebauer Isao Tanaka | 2018 | npj Computational Materials2018，，1： | 2 |
| 7 | Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water显示文摘Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces,which is crucial for the design of a wide range of devices.In this work we present a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.We find that consistent results are obtained provided that the first solvation shell is treated explicitly.Interestingly,the first molecular layer of explicit water is only relevant for the pristine surfaces without dissociatively adsorbed water,hinting at the importance of saturating the surface with quantum mechanical bonds.By referencing the averaged electrostatic potentials of explicit and implicit water against vacuum,we provide absolute alignments,finding maximal differences of only~0.1–0.2 V.Furthermore,the implicit reference potential is shown to exhibit an intrinsic offset of−0.33 V with respect to vacuum,which is traced back to the absence of an explicit water surface in the implicit model.These results pave the way for accurate simulations of solid-liquid interfaces using minimalistic explicit/implicit models. | Nicolas G.Hörmann Zhendong Guo Francesco Ambrosio Oliviero Andreussi Alfredo Pasquarello Nicola Marzari | 2019 | npj Computational Materials2019，，1： | 2 |
| 8 | New Porous Sili-con Formation Technology Using Internal Current Gen-eration with Galvanic Elements显示文摘 | Splinter A Stürmann J Benecke W | 2001 | Sensors and Actu-ators2001，92，： | 1 |
| 9 | Mesoporous Au/TiO 2 Catalysts for Low Temperature CO Oxidation显示文摘 | Y. Denkwitz J. Geserick U. H?rmann V. Plzak U. Kaiser N. Hüsing R. J. Behm | 2007 | Catalysis Letters2007，，3： | 1 |
| 10 | In vitro study of ingested coins: leave them or retrieve them 显示文摘 | Rebhandl W Milassin A Brunner L Steffan I Benk T H? rmann M Burtscher J | 2007 | Pediatr Surg2007，42，10： | 1 |
| 11 | The evaluation of land-use options in mesescale catchments prospects and limitations of eco-hydrological models显示文摘 | H(o)rmann G Horn A Fohrer N | 2005 | Ecological Modelling2005，187，： | 1 |
| 12 | Transcriptional response reveals translation machinery as target for high pressure in Lactobacillus sanfranciscensis显示文摘 | Pavlovic M H(o)rmann S Vogel RF | | 0，，01： | 1 |
| 13 | Influence of the angiotensin I antagonist valsartan on left ventricular hypertrophy in patients with essential hypertension显示文摘 | Thürmann PA Kenedi P Schmidt A | 1998 | Circulation1998，98，： | 1 |
| 14 | The impact of NOx,CO and VOC emissions on the air quality of Zurich airport显示文摘 | Schürmann G Sch(a)fer A K Jahn C | | 0，，01： | 1 |
| 15 | Assessing Spatial Equity and Efficiency Impacts of Transport Infrastructure Projects显示文摘 | BR(O)CKE J KORZHENEVYCH A SCHüRMANN C | | 0，，： | 1 |
| 16 | The impact of NOx, CO and VOC emissions on the air quality of Zurich airport显示文摘 | Schürmann G Sch?fer K Jahn C | 2007 | Atmospheric Environment2007，41，1： | 1 |
| 17 | The evolution of the CEREC system显示文摘 | M(o)rmann WH | 2006 | J Am Dent Assoc2006，，： | 1 |
| 18 | Imaging in early posttraumatic complex regional pain syndrome:a comparison of diagnostic methods显示文摘 | Schürmann M Zaspel J Lohr P | | 0，，05： | 1 |
| 19 | The amyloid precursor protein potentiates CHOP induction and cell death in response to ER Ca~(2+) depletion显示文摘 | Copanaki E Sch(u|¨)rmann T Eckert A | 2007 | Biochim Biophys Acta2007，1773，2： | 1 |
| 20 | Mandibular setback for surgical correction of mandibular hyperplasia-does it provoke sleep-related breathing disorders显示文摘 | Hochban W Schü rmann R Brandenburg U | | 0，，5： | 1 |
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