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| 1 | The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies显示文摘The Open Quantum Materials Database(OQMD)is a high-throughput database currently consisting of nearly 300,000 density functional theory(DFT)total energy calculations of compounds from the Inorganic Crystal Structure Database(ICSD)and decorations of commonly occurring crystal structures.To maximise the impact of these data,the entire database is being made available,without restrictions,at www.oqmd.org/download.In this paper,we outline the structure and contents of the database,and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds.This represents the largest comparison between DFT and experimental formation energies to date.The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom.In order to estimate how much error to attribute to the DFT calculations,we also examine deviation between different experimental measurements themselves where multiple sources are available,and find a surprisingly large mean absolute error of 0.082 eV/atom.Hence,we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties.Finally,we evaluate the stability of compounds in the OQMD(including compounds obtained from the ICSD as well as hypothetical structures),which allows us to predict the existence of~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery,based on historical data available within the ICSD. | Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton | 2015 | npj Computational Materials2015，，1： | 62 |
| 2 | Feedstock choice,pyrolysis temperature and type influence biochar characteristics:a comprehensive meta-data analysis review显示文摘Various studies have established that feedstock choice,pyrolysis temperature,and pyrolysis type influence final biochar physicochemical characteristics.However,overarching analyses of pre-biochar creation choices and correlations to biochar characteristics are severely lacking.Thus,the objective of this work was to help researchers,biochar-stakeholders,and practitioners make more well-informed choices in terms of how these three major parameters influence the final biochar product.Utilizing approximately 5400 peer-reviewed journal articles and over 50,800 individual data points,herein we elucidate the selections that influence final biochar physical and chemical properties,total nutrient content,and perhaps more importantly tools one can use to predict biochar’s nutrient availability.Based on the large dataset collected,it appears that pyrolysis type(fast or slow)plays a minor role in biochar physico-(inorganic)chemical characteristics;few differences were evident between production styles.Pyrolysis temperature,however,affects biochar’s longevity,with pyrolysis temperatures>500℃ generally leading to longer-term(i.e.,>1000 years)half-lives.Greater pyrolysis temperatures also led to biochars containing greater overall C and specific surface area(SSA),which could promote soil physico-chemical improvements.However,based on the collected data,it appears that feedstock selection has the largest influence on biochar properties.Specific surface area is greatest in wood-based biochars,which in combination with pyrolysis temperature could likely promote greater changes in soil physical characteristics over other feedstock-based biochars.Crop-and other grass-based biochars appear to have cation exchange capacities greater than other biochars,which in combination with pyrolysis temperature could potentially lead to longer-term changes in soil nutrient retention.The collected data also suggest that one can reasonably predict the availability of various biochar nutrients(e.g.,N,P,K,Ca,Mg,Fe,and Cu)based on feedstock choice and total nutrient content.Results can be used to create designer biochars to help solve environmental issues and supply a variety of plant-available nutrients for crop growth. | James A.Ippolito Liqiang Cui Claudia Kammann Nicole Wrage‑Mönnig Jose MEstavillo Teresa Fuertes‑Mendizabal Maria Luz Cayuela Gilbert Sigua Jeff Novak Kurt Spokas Nils Borchard | 2020 | Biochar2020，2，4： | 13 |
| 3 | Characterization and target identification of a DNA aptamer that labels pluripotent stem cells显示文摘 | Zhonggang Hou Susanne Meyer Nicholas E Propson jeff Nie Peng Jiang Ron Stewart James A Thomson | 2015 | Cell Research2015，25，3： | 5 |
| 4 | Double-blind randomized sham controlled trial of intraperitoneal bupivacaine during emergency laparoscopic cholecystectomy显示文摘BACKGROUND: Intraperitoneal local anesthesia (IPLA) during elective laparoscopic cholecystectomy (el-LC) decreases post-operative pain. None of the studies have explored the efficacy of IPLA at emergency laparoscopic cholecystectomy (em-LC). A longer operative duration, the greater frequency of washing, and the inflammation associated with cholecystitis or pancreatitis are a few reasons why it cannot be assumed that a benefit in pain scores will be seen in em-LC with IPLA. This study was undertaken to assess the efficacy of IPLA in patients undergoing em-LC. METHODS: Double-blind randomized sham controlled trial was conducted of 41 consecutive subjects undergoing em-LC. IPLA was delivered by a combination of injection to the diaphragmatic and topical wash over the liver and gallbladder with bupivacaine or saline. The primary outcome was visual analogue scale pain scores until discharge. Secondary outcomes included pain scores in theatre recovery and analgesic consumption. RESULTS: One patient had a procedure converted to open and was excluded. There was no significant difference in pain scores in the ward or theatre recovery. Analgesic use, respiratory rate, oxygen saturation, duration to ambulation, eating, satisfaction scores, and time to discharge were comparable between the two groups. CONCLUSIONS: IPLA during em-LC does not influence postoperative pain. Other modalities of analgesia should be explored for decreasing the interval between diagnosis of acute admission and em-LC. | Keith J Roberts Jeff Gilmour Ruplay Pande James Hodson For Tai Lam Saboor Khan | 2013 | Hepatobiliary & Pancreatic Diseases International2013，12，3： | 3 |
| 5 | 双频双脉冲(ND:YAG)激光机和钬(Ho:YAG)激光机在结石上移和碎石效率方面的体外比较显示文摘目的为了比较FREDDY激光机、钬激光机和气压弹道碎石机在结石上移和碎石方面的临床效果。方法上移的水下试验装置包括一个水平方向放置的硅树脂导管(直径为1.3cm),和一个固定支架,使激光机的石英光纤和气压弹道碎石机的撞针可以直接接触石头。将预先称过重的圆柱状Bego石头(BegoUSA公司提供)放于该装置中,分别由FREDDY激光机、钬激光机和气压弹道碎石机进行碎石。FREDDY激光机和钬激光机都采用相近的脉冲能量和频率。为了具有可比性,气压弹道碎石机采用了半硬性撞针和单脉冲,在100、200、300kPa各档压力设置下分别对石头进行30次撞击。“平均后退距离”定义为直接测得的石头最终静止点到原点的距离(每档设置都记录测试结果)。另外,两台激光机分别对称过重的石头(熟石膏成分)进行碎石,以比较碎石效果。石头固定于一个水下装置(由一个倒置的硅注射器和一个固定装置组成)中。激光光纤(钬激光和FREDDY激光的光纤内径分别是365μm和280μm)穿过注射器的针头出来抵住石头。总共24颗石头被分成4组,每组6颗,其中两组用FREDDY激光分别以300J和400J的总能量碎石,另两组用钬激光分别以300J和480J的总能量碎石。“碎石率”定义为石头重量缺失的百分比。结果FREDDY激光机在能量设置为160mJ时,分别以5、10和15Hz的频率碎石,石头的平均后退距离为7.6、8.1和6.8cm;钬激光机在能量设置为0.8J时,分别以5和10Hz的频率碎石,石头的平均后退距离为3.3和4.9cm;气压弹道碎石机在压力设置分别为100、200、300kPa时,石头的平均后退距离为8.5、9.9和13.8cm。一般来说,FREDDY激光机造成的石头后退距离都要少于气压弹道碎石机,尽管这只有在后者处于最高压力设置时才有统计意义(p<0.05)。而FREDDY激光机造成的石头后退距离要多于钬激光机,在临床上常见的设置中有统计意义(p<0.05)。FREDDY激光机以300J和400J的总能量碎石时,石头重量的缺失率分别为44.9%和86.8%,都有统计意义(p<0.05);钬激光机以300J和480J的总能量碎石时,石头重量的缺失率分别为3.3%和7.1%,都有统计意义(p<0.05)。结论FREDDY激光机造成的石头后退距离要明显大于钬激光机(在低频设置时),但又明显少于气压弹道碎石机(在所有设置时)。因此我们建议,在进行腔内输尿管镜碎石术,或在输尿管肾盂连接处进行腔内激光碎石术时,于接近结石处使用阻断装置,如StoneCone-石椎(BostonScientific公司提供)。FREDDY激光机在体外碎石的效率要明显好于钬激光机,对于结石病人来说,前者是个更优、更经济的选择。 | Charles G.Marguet Jeff C.Sung W.Patrick Springhart James O.F.L'esperance Songlin Zhou Per Zhong David M.Albala Glenn M.Preminger 廖国强(译) 袁涛(校) | 2005 | 国外医学(泌尿系统分册)2005，25，6： | 3 |
| 6 | Impact of a simulation-based induction programme in gastroscopy on trainee outcomes and learning curves显示文摘BACKGROUND Pre-clinical simulation-based training(SBT)in endoscopy has been shown to augment trainee performance in the short-term,but longer-term data are lacking.AIM To assess the impact of a two-day gastroscopy induction course combining theory and SBT(Structured PRogramme of INduction and Training–SPRINT)on trainee outcomes over a 16-mo period.METHODS This prospective case-control study compared outcomes between novice SPRINT attendees and controls matched from a United Kingdom training database.Study outcomes comprised:(1)Unassisted D2 intubation rates;(2)Procedural discomfort scores;(3)Sedation practice;(4)Time to 200 procedures;and(5)Time to certification.RESULTS Total 15 cases and 24 controls were included,with mean procedure counts of 10 and 3(P=0.739)pre-SPRINT.Post-SPRINT,no significant differences between the groups were detected in long-term D2 intubation rates(P=0.332)or discomfort scores(P=0.090).However,the cases had a significantly higher rate of unsedated procedures than controls post-SPRINT(58%vs 44%,P=0.018),which was maintained over the subsequent 200 procedures.Cases tended to perform procedures at a greater frequency than controls in the post-SPRINT period(median:16.2 vs 13.8 per mo,P=0.051),resulting in a significantly greater proportion of cases achieving gastroscopy certification by the end of follow up(75% vs 36%,P=0.017).CONCLUSION In this pilot study,attendees of the SPRINT cohort tended to perform more procedures and achieved gastroscopy certification earlier than controls.These data support the role for wider evaluation of pre-clinical induction involving SBT. | Keith Siau James Hodson Peter Neville Jeff Turner Amanda Beale Susi Green Aravinth Murugananthan Paul Dunckley Neil D Hawkes | 2020 | World Journal of Gastrointestinal Endoscopy2020，12，3： | 2 |
| 7 | NOTUM inhibition increases endocortical bone formation and bone strength显示文摘The disability,mortality and costs caused by non-vertebral osteoporotic fractures are enormous.Existing osteoporosis therapies are highly effective at reducing vertebral but not non-vertebral fractures.Cortical bone is a major determinant of non-vertebral bone strength.To identify novel osteoporosis drug targets,we phenotyped cortical bone of 3 366 viable mouse strains with global knockouts of druggable genes.Cortical bone thickness was substantially elevated in Notum?/?mice.NOTUM is a secreted WNT lipase and we observed high NOTUM expression in cortical bone and osteoblasts but not osteoclasts.Three orally active small molecules and a neutralizing antibody inhibiting NOTUM lipase activity were developed.They increased cortical bone thickness and strength at multiple skeletal sites in both gonadal intact and ovariectomized rodents by stimulating endocortical bone formation.Thus,inhibition of NOTUM activity is a potential novel anabolic therapy for strengthening cortical bone and preventing non-vertebral fractures. | Robert Brommage Jeff Liu Peter Voge Faika Mseeh Andrea Y.Thompson David G.Potter Melanie K.Shadoan Gwenn M.Hansen Sabrina Jeter-Jones Jie Cui Dawn Bright Jennifer P.Bardenhagen Deon D.Doree Sofia Moverare-Skrtic Karin H.Nilsson Petra Henning Ulf H.Lerner Claes Ohlsson Arthur T.Sands James E.Tarver David R.Powell Brian Zambrowicz Qingyun Liu | 2019 | Bone Research2019，7，1： | 2 |
| 8 | A humanized anti-IL-6 antibody (ALD518) in non-small cell lung cancer显示文摘 | Trevor J Bayliss Jeff T Smith Michael Schuster Konstantin H Dragnev James R Rigas | 2011 | Expert Opinion on Biological Therapy2011，，12： | 2 |
| 9 | Effect of cooling rate on microstructure and mechanical properties of eutectic Sn-Ag solder joints with and without intentionally incorporated Cu6Sn5 reinforcements显示文摘 | Jeff Sigelko S. Choi K. N. Subramanian James P. Lucas T. R. Bieler | 1999 | Journal of Electronic Materials1999，，11： | 1 |
| 10 | The effects of state eounterindustry media campaigns on beliefs, attitudes, and smoking status among teens and young adults显示文摘 | James C Hersey Jeff Niederdeppe | 2003 | Preventive Medicine2003，37，6： | 1 |
| 11 | Is Percutaneous Drainage the New Gold Standard in the Management of Emphysematous Pyelonephritis? Evidence From a Systematic Review显示文摘 | Bhaskar K. Somani Ghulam Nabi Peter Thorpe Jeff Hussey Jonathan Cook James N’Dow | 2008 | The Journal of Urology2008，，5： | 1 |
| 12 | New Concepts in Intestinal Imaging for Inflammatory Bowel Diseases显示文摘 | Joel G. Fletcher Jeff L. Fidler David H. Bruining James E. Huprich | 2011 | Gastroenterology2011，，6： | 1 |
| 13 | Divergent Oncogenic Changes Influence Survival Differences between Colon and Rectal Adenocarcinomas显示文摘 | Matthew F. Kalady Julian A. Sanchez Elena Manilich Jeff Hammel Graham Casey James M. Church | 2009 | Diseases of the Colon & Rectum2009，，： | 1 |
| 14 | Prospective blinded comparison of wireless capsule endoscopy and multiphase CT enterography in obscure gastrointestinal bleeding显示文摘 | James E Joel G Jeff L | 2011 | Radiology2011，260，3： | 1 |
| 15 | A Phase I/II Radiation Dose Escalation Study With Concurrent Chemotherapy for Patients With Inoperable Stages I to III Non-Small-Cell Lung Cancer: Phase I Results of RTOG 0117显示文摘 | Jeffrey D. Bradley Jennifer Moughan Mary V. Graham Roger Byhardt Ramaswamy Govindan Jack Fowler James A. Purdy Jeff M. Michalski Elizabeth Gore Hak Choy | 2010 | International Journal of Radiation Oncology, Biology, Physics2010，，： | 1 |
| 16 | The effect of a submarine canyon on the river sediment dispersal and inner shelf sediment movements in southern Taiwan显示文摘 | LIU T James LIU Kuen-jang HUANG Jeff C | 2002 | Marine Geology2002，181，4： | 1 |
| 17 | Randomized trial of medical or endoscopic therapy to prevent recurrent ulcer hemorrhage in patients with adherent clots显示文摘 | Dennis M. Jensen Thomas O.G. Kovacs Rome Jutabha Gustavo A. Machicado Ian M. Gralnek Thomas J. Savides James Smith Mary Ellen Jensen Gwen Alofaituli Jeff Gornbein | 2002 | Gastroenterology2002，，2： | 1 |
| 18 | A Novel Nomogram Accurately Quantifies the Risk of Mortality in Elderly Patients Undergoing Colorectal Surgery显示文摘 | Ravi P. Kiran Vikram Attaluri Jeff Hammel James Church | 2013 | Annals of Surgery2013，，5： | 1 |
| 19 | The influence of scale, slope and channel geometry on the flow dynamics of submarine channels 显示文摘 | Gareth M Kwwvil Jeff Peakall James L Best | 2007 | Marine and Petroleum Geology2007，24，： | 1 |
| 20 | A Randomized Multicenter Trial to Compare Long-Term Functional Outcome, Quality of Life, and Complications of Surgical Procedures for Low Rectal Cancers显示文摘 | Victor W. Fazio Massarat Zutshi Feza H. Remzi Yann Parc Reinhard Ruppert Alois Fürst James Celebrezze Susan Galanduik Guy Orangio Neil Hyman Leslie Bokey Emmanuel Tiret Boris Kirchdorfer David Medich Marcus Tietze Tracy Hull Jeff Hammel | 2007 | Annals of Surgery2007，，3： | 1 |
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