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predicting electronic structures at any length scale with machine learning

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npj Computational Materials 2023年第1期9卷 1176-1185页

作者： Lenz Fiedler Normand A.Modine Steve Schmerler Dayton J.Vogel Gabriel A.popoola aidan p.thompson Sivasankaran Rajamanickam Attila Cangi Center for Advanced Systems Understanding D-02826 GörlitzGermany Helmholtz-Zentrum Dresden-Rossendorf D-01328 DresdenGermany Computational Materials and Data Science Sandia National Laboratories1515 Eubank BlvdAlbuquerque 87123 NMUSA Elder Research Inc.300 West Main StreetCharlottesville 22903 VAUSA Center for Computing Research Sandia National Laboratories1515 Eubank BlvdAlbuquerque 87123 NMUSA

The properties of electrons in matter are of fundamental *** give rise to virtually all material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant gas *** and simulation of such diverse applications rely primarily on density functional theory(DFT),which has become the principal method for predicting the electronic structure of *** DFT calculations have proven to be very useful,their computational scaling limits them to small *** have developed a machine learning framework for predicting the electronic structure on any length *** shows up to three orders of magnitude speedup on systems where DFT is tractable and,more importantly,enables predictions on scales where DFT calculations are *** work demonstrates how machine learning circumvents a long-standing computational bottleneck and advances materials science to frontiers intractable with any current solutions.

关键词： electronic interior frontier

Simplified prediction models for acoustic installation effects of train-mounted equipment

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Railway Engineering Science 2024年第2期32卷 125-143页

作者： David thompson Dong Zhao Giacomo Squicciarini Institute of Sound and Vibration Research University of SouthamptonSouthampton SO171BJUK

Acoustic models of railway vehicles in standstill and pass-by conditions can be used as part of a virtual certification process for new *** each piece of auxiliary equipment,the sound power measured on a test bench is combined with meas-ured or predicted transfer *** is important,however,to allow for installation effects due to shielding by fairings or the train *** the current work,fast-running analytical models are developed to determine these installation *** model for roof-mounted sources takes account of diffraction at the corner of the train body or fairing,using a barrier *** equipment mounted under the train,the acoustic propagation from the sides of the source is based on free-field Green’s *** bottom surfaces are assumed to radiate initially into a cavity under the train,which is modelled with a simple diffuse field *** sound emitted from the gaps at the side of the cavity is then assumed to propagate to the receivers according to free-field Green’s *** show good agreement with a 2.5D boundary element model and with *** uncertainty and parametric uncertainty are *** largest variability occurs due to the height and impedance of the ground,especially for a low *** leads to standard deviations of up to 4 dB at low *** the roof-mounted sources,uncertainty over the location of the corner used in the equivalent barrier model can also lead to large standard deviations.

关键词： Train noise Auxiliary equipment Acoustic installation effects Virtual certification Uncertainty

A review of complications after ureteral reconstruction

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Asian Journal of Urology 2024年第3期11卷 348-356页

作者： Jonathan Rosenfeld Devin Boehm aidan Raikar Devyn Coskey Matthew Lee Emily Ji Ziho Lee Department of Urology Northwestern UniversityFeinberg School of MedicineChicagoILUSA Department of Urology Temple UniversityLewis Katz School of MedicinePhiladelphiaPAUSA

Objective:This study aimed to provide a comprehensive overview of the complications unique to ureteral reconstruction in adults,emphasizing their presentation,diagnosis,and management in the treatment of ureteral structure ***:This review involves an in-depth analysis of existing literature and case studies pertaining to ureteral reconstruction,with a focus on examining the range of complications that can arise *** attention is given to the presentation of each complication,the diagnostic process involved,and the subsequent management ***:Ureteral reconstruction can treat ureteral stricture disease with low morbidity;however,complications,although uncommon,can have severe *** most notable complications include urinary extravasation,stricture recurrence,urinary tract infections,compartment syndrome,symptomatic vesicoureteral reflux,and Boari flap *** complication presents unique diagnostic challenges and requires specific management ***:Ureteral reconstruction is a highly effective treatment for ureteral stricture *** a strong understanding of the potential complications that patients may experience following ureteral reconstruction is not only critical to adequately counsel patients but also facilitate prompt diagnosis and management of complications when they arise.

关键词： Ureteral reconstruction postoperative complication Urinary extravasation Stricturerecurrence Urinary tract infection

Coupling metal-organic frameworks and wood-based carbon for water remediation

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Nano Research 2024年第6期17卷 5661-5669页

作者： Akhter Zia Manish Neupane aidan McGlone Rui He Ruikun Xin Yifeng Liu Qiangu Yan Jinwu Wang Ling Li Zhiyong Cai pei Dong Yingchao Yang Department of Mechanical Engineering University of MaineOronoME 04469USA Department of Mechanical and Aerospace Engineering University of MissouriColumbiaMO 65211USA Department of Mechanical Engineering George Mason UniversityFairfaxVA 22030USA Department of Civil and Environmental Engineering Rice UniversityHoustonTX 77005USA Department of Materials Science and NanoEngineering Rice UniversityHoustonTX 77005USA Forest products Laboratory USDAMadisonWI 53726USA School of Forestry Resources University of MaineOronoME 04469USA

Fresh and clean water is highly demanded throughout the *** effectively address the need,nanomaterials enabled nanotechnology has been explored as a means of more efficient,reliable,and environmentally friendly approach towards water treatment *** concern in adopting nanomaterials is how to retrieve them from water body to avoid secondary *** this work,the earth abundant and sustainable wood,e.g.,basswood,was selected and carbonized into porous carbon as host skeleton,and metal-organic frameworks(MOFs),e.g.,MOF-199 with extremely high surface area,were grown throughout all channels in the porous basswood *** the traditional organic pollutant,methyl orange(MO),the combination of MOFs and basswood carbon(MOFs@carbon)demonstrates a remarkable adsorption capacity,which is 243%and 454%higher than basswood carbon and MOF-199,*** an outstanding adsorption performance originates from that the positively charged carbon pulls MO molecules close to carbon surface,leading to a high MO molecule concentration,and then the concentration gradient drives the MO molecules to be stored inside MOFs,functioning like *** findings highlight the potential application of coupled MOFs and biomass carbon in addressing water remediation.

关键词： metal-organic framework(MOF)-199 basswood carbon MOFs@carbon methyl orange

Molar ratio induced crystal transformation from coordination complex to coordination polymers

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Chinese Chemical Letters 2024年第4期35卷 539-543页

作者： peng Meng Qian-Cheng Luo aidan Brock Xiaodong Wang Mahboobeh Shahbazi Aaron Micallef John McMurtrie Dongchen Qi Yan-Zhen Zheng Jingsan Xu School of Chemistry and physics&Centre for Materials Science Queensland University of TechnologyBrisbaneQLD 4000Australia Frontier Institute of Science and Technology Xi'an Jiaotong UniversityXi'an 710054China Central Analytical Research Facility Institute for Future EnvironmentsQueensland University of TechnologyBrisbaneQLD 4000Australia

Coordination complex of a copper cyanurate(Cu(Ⅱ)-CA) was transformed into coordination polymers upon the stimulus of extra Cu(Ⅱ) through “directed Ostwald ripening”. By increasing the molar ratio of Cu(Ⅱ) to CA, we obtained two coordination polymers with selective coordination sites: Cu(Ⅱ)-κ N(HCA)κ NCu(Ⅱ) and Cu(Ⅱ)-κ N(HCA)κ O-Cu(Ⅱ), which display disparate magnetic interactions.

关键词： Molar ratio dependent crystal transformation Copper cyanurate Ostwald ripening Molecular magnetism One-dimensional chain

Supramolecular Bonding Competition Enabled Nanostructure Evolution and Mechanical Reinforcement

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CCS Chemistry 2024年第1期6卷 157-164页

作者： Yuting Wang peng Meng aidan Brock Yanan Xu Hang Meng Zixuan Liu Kan Zhang John McMurtrie Jingsan Xu School of Chemistry and physics and Centre for Materials Science Queensland University of TechnologyBrisbaneQueensland 4000 Central Analytical Research Facility Institute for Future EnvironmentsQueensland University of TechnologyBrisbaneQueensland 4000 State Key Laboratory of Superhard Materials Department of Materials Science and Key Laboratory of Automobile MaterialsMOEJilin UniversityChangchun 130012

In this work,competition between different supramolecular interactions is investigated based on a fibrous crystal composed of hydrogen-bonded cyanuric acid(CA)and amidinothiourea(ADT).Melamine(M)is found to prevail over ADT and bond to CA due to its stronger triple H-bonding affiliation,forming hollow microtubes assembled by oriented CAM crystalline arrays,as guided by the directionality of peripheral hydrogen ***,competitive interaction between hydrogen bonding and ionic/covalent bonding is demonstrated by mixing Ag+ions with the CA-ADT fibers,where sulfur atoms are abstracted from ADT molecules to produce Ag_(2)S *** in situ-formed Ag_(2)S serves as a binding glue to generate CA-ADT/Ag_(2)S composites with significantly enhanced mechanical strength compared to the pristine CA-ADT fiber pellet.

关键词： supramolecular interaction hydrogen bonds chemical bond competition hollow crystal array organic-inorganic composite

Harnessing marine microbiomes to develop a sustainable,all-Atlantic bioeconomy

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mLife 2024年第2期3卷 163-166页

作者： Cristiane thompson Alice C.Ortmann Henk Bolhuis Thulani Makhalanyane Fabiano thompson Institute of Biology Federal University of Rio de Janeiro(UFRJ)Rio de JaneiroBrazil Fisheries and Oceans Canada Bedford Institute of OceanographyDartmouthNova ScotiaCanada Department of Marine Microbiology and Biogeochemistry Royal Netherlands Institute for Sea Research(NIOZ)The Netherlands Department of Microbiology School of Data Science and Computational ThinkingStellenbosch UniversityStellenboschSouth Africa

Marine microbiomes are integral to the functioning of a healthy ocean and have the potential to be key contributors toward an all-Atlantic sustainable blue bioeconomy(Figure 1).New compounds may be developed based on these *** Atlantic Ocean is a biodiversity *** All-Atlantic Ocean Research and Innovation Alliance(AAORIA)Declaration,signed in 2022 in Washington,DC,is a promising mechanism to move forward marine microbiome science,technology,and innovation.

关键词： Atlantic marine ocean

A proton birdcage coil integrated with interchangeable single loops for multi-nuclear MRI/MRS

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Journal of Zhejiang University-Science B(Biomedicine & Biotechnology) 2024年第2期25卷 168-180页

作者： Yi ZHANG Zhiyan QUAN Feiyang LOU Yujiao FANG Garth J.thompson Gao CHEN Xiaotong ZHANG Department of Neurosurgery the Second Affiliated HospitalSchool of MedicineZhejiang UniversityHangzhou310009China Key Laboratory of precise Treatment and Clinical Translational Research of Neurological Diseases Hangzhou310009China MOE Frontier Science Center for Brain Science and Brain-machine Integration Zhejiang UniversityHangzhou310058China Interdisciplinary Institute of Neuroscience and Technology College of Biomedical Engineering&Instrument ScienceZhejiang UniversityHangzhou310027China School of Medicine Zhejiang UniversityHangzhou310020China iHuman Institute School of Life Science and TechnologyShanghaiTech UniversityShanghai201210China College of Electrical Engineering Zhejiang UniversityHangzhou310027China

Energy metabolism is fundamental for *** encompasses the utilization of carbohydrates,lipids,and proteins for internal processes,while aberrant energy metabolism is implicated in many *** the present study,using three-dimensional(3D)printing from polycarbonate via fused deposition modeling,we propose a multi-nuclear radiofrequency(RF)coil design with integrated 1H birdcage and interchangeable X-nuclei(^(2)H,^(13)C,^(23)Na,and^(31)p)single-loop coils for magnetic resonance imaging(MRI)/magnetic resonance spectroscopy(MRS).The single-loop coil for each nucleus attaches to an arc bracket that slides unrestrictedly along the birdcage coil inner surface,enabling convenient switching among various nuclei and animal *** to a commercial 1H birdcage coil,the proposed 1H birdcage coil exhibited superior signal-excitation homogeneity and imaging signal-to-noise ratio(SNR).For X-nuclei study,prominent peaks in spectroscopy for phantom solutions showed excellent SNR,and the static and dynamic peaks of in vivo spectroscopy validated the efficacy of the coil design in structural imaging and energy metabolism detection simultaneously.

关键词： Energy metabolism Magnetic resonance imaging(MRI) Magnetic resonance spectroscopy(MRS) Multi-nuclear Radiofrequency coil Three-dimensional(3D)printing

Robotic-assisted versus laparoscopic repair of type II, III and IV hiatal hernias: A retrospective study comparing adverse outcomes

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Laparoscopic, Endoscopic and Robotic Surgery 2024年第1期7卷 11-15页

作者： payton Kooiker Shane Monnett Stephanie thompson Bryan Richmond West Virginia School of Osteopathic Medicine LewisburgWV24901United States Department of Surgery Charleston Area Medical CenterCharlestonWV25304United States

Objective:Robotic-assisted surgery(RAS)is continuing to expand in use in surgical specialties,including foregut *** available data on its use in large hiatal hernia(HH)repair are limited and *** study sought to determine whether there are significant differences in adverse outcomes following HH repair performed with a robotic approach vs.a laparoscopic *** study was limited to outcomes in patients with type II,III,and IV HHs,as these hernias are typically more challenging to ***:A retrospective analysis was performed from data obtained from TriNetX,a large deidentified clinical database,over a 10-year *** patients who underwent type II,III,or IV HH repair were included in the *** with robotic repair was compared to laparoscopic *** were propensity score matched for demographic information and *** ratios,risk differences(RDs)with 95%confidence intervals(CIs),and t test for each examined adverse outcome were used to estimate the effects of robotic repair *** ***:In total,20,016 patients who met the inclusion criteria were identified;1,515 patients utilized RAS,and 18,501 used *** to matching,there were significant differences in age,sex,comorbidity,and BMI between the two *** 1:1 propensity score matching,analyses of 1,514 well-matched patient pairs revealed no significant differences in demographics or *** who underwent robotic repair were more likely to experience major complications,including venous thromboembolism(RD:0.007,95%CI:0.003,0.011;p?0.002),critical care(RD:0.023,95%CI:0.007,0.039;p?0.004),urinary/renal complications(RD:0.027,95%CI:0.014,0.041;ppiratory complications(RD:0.046,95%CI:0.028,0.064;pp?0.031),although this finding indicated a reduction in the length of stay of less than 4 *** statist

关键词： Hiatal hernia Robotic-assisted surgery Laparoscopic surgery Adverse outcomes