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High-throughput predictions of metal-organic framework electronic properties:theoretical challenges,graph neural networks,and data exploration

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npj Computational materials 2022年第1期8卷 1053-1062页

作者： Andrew S.Rosen Victor Fung Patrick Huck Cody T.O’Donnell matthew K.Horton Donald G.Truhlar Kristin A.Persson justin m.Notestein Randall Q.Snurr Department of materials Science and Engineering University of CaliforniaBerkeleyCA94720USA miller Institute for Basic Research in Science University of CaliforniaBerkeleyBerkeleyCA94720USA materials Science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Department of Chemical and Biological Engineering Northwestern UniversityEvanstonIL60208USA Center for Nanophase materials Sciences Oak Ridge National LaboratoryOak RidgeTN37831USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Department of Chemistry Chemical Theory Centerand Minnesota Supercomputing InstituteUniversity of MinnesotaMinneapolisMN55455USA molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

With the goal of accelerating the design and discovery of metal–organic frameworks(mOFs)for electronic,optoelectronic,and energy storage applications,we present a dataset of predicted electronic structure properties for thousands of mOFs carried out using multiple density functional *** to more accurate hybrid functionals,we find that the widely used PBE generalized gradient approximation(GGA)functional severely underpredicts mOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic ***,an even larger and less predictable disparity in the band gap prediction is present for mOFs with open-shell 3d transition metal *** regards to partial atomic charges,we find that different density functional approximations predict similar charges overall,although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of *** more significant differences in partial atomic charges are observed when comparing different charge partitioning *** conclude by using the dataset of computed mOF properties to train machine-learning models that can rapidly predict mOF band gaps for all four density functional approximations considered in this work,paving the way for future high-throughput screening *** encourage exploration and reuse of the theoretical calculations presented in this work,the curated data is made publicly available via an interactive and user-friendly web application on the materials Project.

关键词： charges electronic centers

Nationwide trends and predictors of inpatient mortality in 83884 transjugular intrahepatic portosystemic shunt

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World Journal of Gastroenterology 2016年第25期22卷 5780-5789页

作者： Edward Wolfgang Lee Andrew Kuei Sammy Saab Ronald W Busuttil Francisco Durazo Steven-Huy Han mohamed m El-Kabany justin P mc Williams Stephen T Kee Department of Radiology Division of Interventional Radiology Ronald Reagan Medical Center at UCLA David Geffen School of Medicine at UCLA Department of medicine Division of Hepatology Pfleger Liver Institute University of California at Los Angeles Dumont-UCLA Transplant Center Pfleger Liver Institute Division of Liver and Pancreas Transplantation Department of Surgery David Geffen School of Medicine at University of California Los Angeles

AIm: To evaluate and validate the national trends and predictors of in-patient mortality of transjugular intrahepatic portosystemic shunt (TIPS) in 15 ***: Using the National Inpatient Sample which is a part of Health Cost and Utilization Project, we identified a discharge-weighted national estimate of 83884 TIPS procedures performed in the United States from 1998 to 2012 using international classification of diseases-9 procedural code 39.1. The demographic, hospital and co-morbility data were analyzed using a multivariant analysis. Using multi-nominal logistic regression analysis, we determined predictive factors related to increases in-hospital mortality. Comorbidity measures are in accordance to the Comorbidity Software designed by the Agency for Healthcare Research and ***: Overall, 12.3% of patients died during hospitalization with downward trend in-hospital mortality with the mean length of stay of 10.8 ± 13.1 d. Notable, African American patients (OR = 1.809 vs Caucasian patients, P mergency admissions (OR = 3.032 vs elective cases, P mortality. Number of diagnoses and number of procedures showed positive correlations with in-hospital death (OR = 1.249 per one increase in number of procedures). Patients diagnosed with acute respiratory failure (OR = 8.246), acute kidney failure (OR = 4.359), hepatic encephalopathy (OR = 2.217) and esophageal variceal bleeding (OR = 2.187) were at considerably higher odds of in-hospital death compared with ascites (OR = 0.136, P morbidity measures with the highest odds of in-hospital death were fluid and electrolyte disorders (OR = 2.823), coagulopathy (OR = 2.016), and lymphoma (OR = 1.842).CONCLUSION: The overall mortality of the TIPS procedure is stea

关键词： Transjugular intrahepatic portosystemic shunt mortality Inpatient United States National Inpatient Sample database Health Cost and Utilization Project

Integrating climate, biodiversity, and sustainable land-use strategies:innovations from China

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National Science Review 2021年第7期8卷 13-17页

作者： Guido Schmidt-Traub Harvey Locke Jixi Gao Zhiyun Ouyang justin Adams Lin Li Enric Sala m.Rebecca Shaw Sebastian Troёng Jing Xu Chunquan Zhu Changxin Zou Tianxiao ma Fuwen Wei Sustainable Development Solutions Network Beyond the Aichi Targets Task Force IUCN World Commission on Protected Areas Yellowstone to Yukon Conservation Initiative Center for Satellite Applications on Ecology and Environment Ministry of Ecology and Environment Research Center for Eco-Environmental Sciences Chinese Academy of Sciences Tropical Forest Alliance World Economic Forum Worldwide Fund for Nature National Geographic Society Conservation International Chinese Research Academy of Environmental Sciences Nature Initiatives and Tropical Forest Alliance World Economic Forum Nanjing Institute of Environmental Sciences Ministry of Ecology and Environment Institute of Zoology Chinese Academy of Sciences

To reverse the accelerating degradation of biodiversity and ecosystem services(‘nature’) and climate [1,2], the Convention on Biological Diversity (CBD)and the UN Framework Convention on Climate Change (UNFCCC) will hold major meetings in 2021. We argue that, as a critical priority, countries need to design and implement integrated national strategies to achieve the goals of the three Rio Conventions (including the UN Convention to Combat Desertification—UNCCD) using spatially explicit analyses and policies. This integration can maximize co-benefits and help manage trade-offs to meet the Sustainable Development Goals(SDGs). Nature-based solutions (NBS)provide an important framework for such integration.

关键词： ECOSYSTEm SERVICES

Humanitarian action in academic institutions:a case study in the ethical stewardship of unidentified forensic cases

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Forensic Sciences Research 2022年第3期7卷 358-365页

作者： justin Z.Goldstein mariah E.moe Emilie L.Wiedenmeyer Petra m.Banks Sophia R.mavroudas michelle D.Hamilton Department of Anthropology Texas State UniversitySan MarcosTXUS

Forensic anthropologists are often responsible for the management of long-term unidentified *** have contextualised these decedents—many of whom likely belonged to socially,politically,and/or economically marginalised groups in life—as part of a larger identification crisis in the ***,there has been little discussion surrounding how this humanitarian crisis has manifested in academic institutions,where anthropologists often provide medicolegal consultation and act as long-term stewards of the *** Identification&Repatriation Initiative was created at the Forensic Anthropology Centre at Texas State University(FACTS)to recognise and investigate unidentified human remains in long-term *** paper outlines common challenges that were encountered during our initial reassessment of unidentified cases at FACTS,emphasising the detrimental impacts of inconsistent procedures,loss of context,and case *** is likely that other academic institutions face similar challenges,and by highlighting these issues we hope to help initiate a larger conversation concerning ethical stewardship of human remains in these *** incorporating humanitarian perspectives into forensic casework,anthropologists in academia can better advocate for the long-term unidentified.

关键词： Forensic sciences forensic anthropology unidentified persons long-term unidentified identification academic institutions standardisation humanitarian action

Nickel-coated silicon photocathode for water splitting in alkaline electrolytes

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Nano Research 2015年第5期8卷 1577-1583页

作者： Ju Feng ming Gong michael J. Kenney justin Z. Wu Bo Zhang Yanguang Li Hongjie Dai Department of Chemistry Stanford University Stanford California 94305 USA Institute of Functional Nano & Soft materials Soochow University Suzhou 215123 China

Photoelectrochemical （PEC） water splitting is a promising approach to harvest and store solar energy [1]. Silicon has been widely investigated for PEC photoelectrodes due to its suitable band gap （1.12 eV） matching the solar spectrum [2]. Here we investigate employing nickel both as a catalyst and protecting layer of a p-type silicon photocathode for photoelectrochemical hydrogen evolution in basic electrolytes for the first time. The silicon photocathode was made by depositing 15 nm Ti on a p-type silicon wafer followed by 5 nm Ni. The photocathode afforded an onset potential of -0.3 V vs. the reversible hydrogen electrode （RHE） in alkaline solution （1 m KOH）. The stability of the Ni/Ti/p-Si photocathode showed a 100 mV decay over 12 h in KOH, but the stability was significantly improved when the photocathode was operated in potassium borate buffer solution （pH ≈ 9.5）. The electrode surface was found to remain intact after 12 h of continuous operation at a constant current density of 10 mA/cm^2 in potassium borate buffer, suggesting that Ni affords good protection of Si based photocathodes in borate buffers.

关键词： photoelectrochemical water splitting silicon photocathode nickel

Abnormal ground reaction forces lead to a general decline in gait speed in knee osteoarthritis patients

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世界骨科杂志：英文版 2017年第4期8卷 322-328页

作者： Anatole Vilhelm Wiik Adeel Aqil mads Brevadt Gareth Jones justin Cobb mSk Lab Department of Surgery and CancerCharing Cross Hospital Imperial College London South Kensington Campus

AIm To analyse ground reaction forces at higher speeds using another method to be more sensitive in assessing significant gait abnormalities. mETHODS A total of 44 subjects, consisting of 24 knee osteoarthritis(OA) patients and 20 healthy controls were analysed. The knee OA patients were recruited from an orthopaedic clinic that were awaiting knee replacement. All subjects had their gait patterns during stance phase at top walking speed assessed on a validated treadmill instrumented with tandem force plates. Temporal measurements and ground reaction forces(GRFs) along with a novel impulse technique were collected for both limbs and a symmetry ratio was applied to all variables to assess inter-limb asymmetry. All continuous variables for each group were compared using a student t-test and χ2 analysis for categorical variables with significance set at α = 0.05. Receiver operator characteristics curves were utilised to determine best discriminating *** The knee OA patients were older(66 ± 7 years vs 53 ± 9 years, P = 0.01) and heavier(body mass index: 31 ± 6 vs 23 ± 7, P milar gender ratio when compared to the control group. Knee OA patients were predictably slower at top walking speed(1.37 ± 0.23 m/s vs 2.00 ± 0.20 m/s, P mean step length(79 ± 12 cm vs 99 ± 8 cm, P m vs 11 ± 3 cm, P = 0.015) than controls without any known lower-limb joint disease. At a matched mean speed(1.37 ± 0.23 vs 1.34 ± 0.07), ground reaction results revealed that pushoff forces and impulse were significantly(P mpared to the controls. Receiver operating characteristic curves analysis demonstrated total impulse to be the best discriminator of asymmetry, with an area under the curve of 0.902, with a cut-off of-3% and a specificity of 95% and sensitivity of 88%.CONCLUSION Abnormal GRFs in knee osteoarthritis are clearly evident a

关键词： Gait Treadmill Ground reaction forces Symmetry Osteoarthritis Knee

Liver Transplantation in a Woman with mahvash Disease

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四川生理科学杂志 2023年第11期45卷 2161-2161页

作者： justin Robbins From the Department of Internal medicine (J.R. M.D.) the Division of Gastroenterology and Hepatology (D.H.-D. T.S.) the Department of Medical Oncology Sidney Kimmel Cancer Center (A.B.M. D.S.L.) the Department of Surgery (H.L. W.M. A.P.S.) the Division of Endocrinology Diabetes and Metabolic Diseases (J.M.) and the Department of Pathology and Genomics (M.A.) Thomas Jefferson University the Department of Medical Oncology Fox Chase Cancer Center (N.V.) and the Division of Human Genetics Children's Hospital of Philadelphia (R.G.) - all in Philadelphia the Division of Clinical Cancer Genetics Section of Medical Oncology Department of Medicine Yale School of Medicine and Yale Cancer Center New Haven CT (V.N.G.) and the Division of Endocrinology Diabetes and Metabolism David Geffen School of Medicine at UCLA Los Angeles (R.Y.).

mahvash disease is an exceedingly rare genetic disorder of glucagon signaling characterized by hyperglucagonemia,hyperaminoacidemia,and pancreaticα-cell *** there is no known definitive treatment,octreotide has been used to decrease systemic glucagon *** describe a woman who presented to our medical center after three episodes of small-volume *** was found to have hyperglucagonemia and pancreatic hypertrophy with genetically confirmed mahvash disease and also had evidence of portal hypertension(recurrent portosystemic encephalopathy and variceal hemorrhage)in the absence of *** findings established a diagnosis of portosinusoidal vascular disease,a presinusoidal type of portal hypertension previously known as noncirrhotic portal *** transplantation was followed by normalization of serum glucagon and ammonia levels,reversal of pancreatic hypertrophy,and resolution of recurrent encephalopathy and bleeding varices.

关键词： Liver diagnosis hypertension

Ceramic-on-ceramic vs ceramic-on-polyethylene,a comparative study with 10-year follow-up

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World Journal of Orthopedics 2021年第1期12卷 14-23页

作者： justin van Loon Daniël Hoornenborg Harm m van der Vis Inger N Sierevelt Kim Tm Opdam Gino mmJKerkhoffs Daniël Haverkamp Department of Orthopedic Surgery Xpert Orthopedie Amsterdam/SCORE(Specialized Center of Orthopedic Research and Education)Amsterdam 1101EAThe Netherlands Department of Orthopedic Surgery Amsterdam University Medical Centreslocation Academic Medical CenterAmsterdam 1105AZThe Netherlands Department of Orthopedic Surgery Spaarne GasthuisHoofddorp 2134TMThe Netherlands

BACKGROUND In press-fit total hip arthroplasty(THA)ceramic-on-ceramic(CoC)bearings are a potential for overcoming the wear that is seen in ceramic-on-polyethylene(CoPE)bearings,and can lead to wear-induced osteolysis,resulting in loosening of the ***,CoC bearings show disadvantages as well,such as squeaking sounds and being more fragile,which can cause ceramic head or liner *** comparative long-term studies are limited,the objective of this study was to determine the long-term difference in wear,identify potential predictive factors for wear,investigate radiological findings such as osteolysis,and evaluate clinical functioning and complications between these *** To determine 10-year differences in wear,predictive factors for wear,and investigate radiological findings and clinical functioning between CoC and *** This observational prospective single-center cohort study with a 10-year followup includes a documented series of elective *** outcome was wear measured by anteroposterior(AP)*** outcomes were potential predictive factors for wear,complications during follow-up,Harris hip score(HHS),and radiological findings such as presence of radiolucency,osteolysis,atrophy,and hypertrophy around the *** to the absence of wear in the CoC group,stratified analysis to identify risk factors for wear was only performed in the CoPE group by use of univariate linear regression *** was expressed as a change from baseline and the association with bearing type was assessed by use of multivariate linear regression analysis,adjusted for potential *** A total of 17 CoPE(63.0%)and 25 CoC(73.5%)cases were available for follow-up and showed a linear wear of respectively 0.130 mm/year(range 0.010;0.350)and 0.000 mm/year(range 0.000;0.005),which was significant(P<0.001)between both *** always occurred in the cranial *** inclination was the only predictive factor for polyethyl

关键词： Total hip arthroplasty Press-fit Bearing Ceramic-on-ceramic Ceramic-onpolyethylene Wear

RFHUI:an RFID based human-unmanned aerial vehicle interaction system in an indoor environment

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Digital Communications and Networks 2020年第1期6卷 14-22页

作者： Jian Zhang Zhitao Yu Xiangyu Wang Yibo Lv Shiwen mao Senthilkumar CG.Periaswamy justin Patton Xuyu Wang Auburn University RFID Lab AuburnAL36849USA Department of Electrical and Computer Engineering Auburn UniversityAuburnAL36849USA Department of Computer Science California State UniversitySacramentoCA95819-6021USA

In this paper,we present an RFID based human and Unmanned Aerial Vehicle(UAV)Interaction system,termed RFHUI,to provide an intuitive and easy-to-operate method to navigate a UAV in an indoor *** relies on the passive Radio-Frequency IDentification(RFID)technology to precisely track the pose of a handheld controller,and then transfer the pose information to navigate the UAV.A prototype of the handheld controller is created by attaching three or more Ultra High Frequency(UHF)RFID tags to a board.A Commercial Off-The-Shelf(COTS)RFID reader with multiple antennas is deployed to collect the observations of the ***,the precise positions of all the tags can be obtained by our proposed method,which leverages a Bayesian filter and Channel State Information(CSI)phase measurements collected from the RFID ***,we introduce a Singular Value Decomposition(SVD)based approach to obtain a 6-DoF(Degrees of Freedom)pose of the controller from estimated positions of the ***,the pose of the controller can be precisely tracked in a real-time manner,while the user moves the ***,control commands will be generated from the controller's pose and sent to the UAV for *** performance of the RFHUI is evaluated by several *** results show that it provides precise poses with 0.045m mean error in position and 2.5∘mean error in orientation for the controller,and enables the controller to precisely and intuitively navigate the UAV in an indoor environment.

关键词： Radio-Frequency Identification(RFID) Human Computer Interaction(HCI) Unmanned Aerial Vehicle(UAV) Singular Value Decomposition(SVD) Localization Navigation