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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 | 1999年海城-岫岩地震序列的精准定位显示文摘1999年11月29日,北京时间12点10分39秒(04:10:39UTC)在我国辽宁海城—岫岩地区发生了一次MS5.4地震.这次地震是继1975年2月4日海城MS7.3地震之后该地区发生的震级最大的一次地震.区域性的辽宁数字地震台网记录了这一序列的前震、主震与余震.本文运用该台网的记录资料,用双差法对海城—岫岩地震序列重新定位,得到了该序列事件之间精确的相对位置;然后以中国地震局地球物理研究所(IGCEA)与美国南卫理大学(SMU)合作的辽宁海城—岫岩地区地震试验场宽频带地震台网(BSN)记录的、经过精准定位的地震作为近震源观测的'地面实况'(groundtruth,GT)事件进行校正,得到了这一地震序列的既精确又准确的震源参数.由此得出1999年海城—岫岩地震的发震构造是与1975年海城地震的发震构造海城河—大洋河断裂邻近的康家岭断裂.康家岭断裂的走向与海城河—大洋河断裂走向一致,均为WNW--ESE方向.它们都是在中国东北—华北地区近ENE--WSW向、几乎水平的压应力场作用下产生的断裂.1999年海城—岫岩地震是在海城河—大洋河断裂的影响带动下,邻近的、与其走向一致的康家岭断裂活动的结果. | 杨智娴 Brian W Stump 陈运泰 Robert B Herrmann Rongmao Zhou Chris T Hayward | 2011 | 地震学报2011，33，3： | 9 |
| 3 | High-density SNP-based genetic maps for the parents of an outcrossed and a selfed tetraploid garden rose cross, inferred from admixed progeny using the 68k rose SNP array显示文摘Dense genetic maps create a base for QTL analysis of important traits and future implementation of marker-assisted breeding.In tetraploid rose,the existing linkage maps include<300 markers to cover 28 linkage groups(4 homologous sets of 7 chromosomes).Here we used the 68k WagRhSNP Axiom single-nucleotide polymorphism(SNP)array for rose,in combination with SNP dosage calling at the tetraploid level,to genotype offspring from the garden rose cultivar‘Red New Dawn’.The offspring proved to be not from a single bi-parental cross.In rose breeding,crosses with unintended parents occur regularly.We developed a strategy to separate progeny into putative populations,even while one of the parents was unknown,using principle component analysis on pairwise genetic distances based on sets of selected SNP markers that were homozygous,and therefore uninformative for one parent.One of the inferred populations was consistent with self-fertilization of‘Red New Dawn’.Subsequently,linkage maps were generated for a bi-parental and a self-pollinated population with‘Red New Dawn’as the common maternal parent.The densest map,for the selfed parent,had 1929 SNP markers on 25 linkage groups,covering 1765.5 cM at an average marker distance of 0.9 cM.Synteny with the strawberry(Fragaria vesca)genome was extensive.Rose ICM1 corresponded to F.vesca pseudochromosome 7(Fv7),ICM4 to Fv4,ICM5 to Fv3,ICM6 to Fv2 and ICM7 to Fv5.Rose ICM2 corresponded to parts of F.vesca pseudochromosomes 1 and 6,whereas ICM3 is syntenic to the remainder of Fv6. | Mirjana Vukosavljev Paul Arens Roeland E Voorrips Wendy P C van't Westende G D Esselink Peter M Bourke Peter Cox W Eric van de Weg Richard G F Visser Chris Maliepaard Marinus J M Smulders | 2016 | Horticulture Research2016，3，1： | 6 |
| 4 | On tolerability and safety of a maintenance treatment with 6-thioguanine in azathioprineor 6-mercaptopurine intolerant IBD patients显示文摘AIM: To determine the tolerability and safety profile of a low-dose maintenance therapy with 6-TG in azathioprine (AZA) or 6-mercaptopurine (6-MP) intolerant inflammatory bowel disease (IBD) patients over a treatment period of at least 1 year.METHODS: Database analysis.RESULTS: Twenty out of ninety-five (21%) patients discontinued 6-TG (mean dose 24.6 mg; mean 6-TGN level 540 pmol/8×108 RBC) within 1 year. Reasons for discontinuation were GI complaints (31%), malaise (15%)and hepatotoxicity (15%). Hematological events occurred in three patients, one discontinued treatment. In the 6-TG-tolerant group, 9% (7/75) could be classified as hepatotoxicity. An abdominal ultrasound was performed in 54% of patients, one patient had splenomegaly.CONCLUSION: The majority of AZA or 6-MP-intolerant IBD patients (79%) is able to tolerate maintenance treatment with 6-TG (dosages between 0.3 and 0.4 mg/kg per d). 6-TG may still be considered as an escape maintenance immunosuppressant in this difficult to treat group of patients, taking into account potential toxicity and efficacy of other alternatives. The recently reported hepatotoxicity is worrisome and 6-TG should therefore be administered only in prospective trials. | Nanne KH de Boer Luc JJ Derijks Lennard PL Gilissen Daniel W Hommes Leopold GJB Engels Sybrand Y de Boer Gijsbertus den Hartog Piet M Hooymans Anja BU M(?)kelburg Barend D Westerveld Anton HJ Naber Chris JJ Mulder Dirk J de Jong | 2005 | World Journal of Gastroenterology2005，11，35： | 4 |
| 5 | Continuous internal counterpulsation as a bridge to recovery in acute and chronic heart failure显示文摘Cardiac recovery from cardiogenic shock(CS) and end-stage chronic heart failure(HF) remains anoften insurmountable therapeutic challenge. The counterpulsation technique exerts numerous beneficial effects on systemic hemodynamics and left ventricular mechanoenergetics, rendering it attractive for promoting myocardial recovery in both acute and chronic HF. Although a recent clinical trial has questioned the clinical effectiveness of short-term hemodynamic support with intra-aortic balloon pump(IABP, the main representative of the counterpulsation technique) in CS complicating myocardial infarction, the issue remains open to further investigation. Moreover, preliminary data suggest that long-term IABP support in patients with end-stage HF is safe and may mediate recovery of left- or/and right-sided cardiac function, facilitating long-term weaning from mechanical support or enabling the application of other permanent, life-saving solutions. The potential of long-term counterpulsation could possibly be enhanced by implementation of novel, fully implantable counterpulsation devices. | Christos D Kontogiannis Konstantinos Malliaras Chris J Kapelios Jay W Mason John N Nanas | 2016 | World Journal of Transplantation2016，6，1： | 4 |
| 6 | 天然和人为地震活动性的对比研究显示文摘为了充分发挥现有的区域性、地方性数字地震台站在防震减灾中的作用,中国地震局地球物理研究所与美国达拉斯南卫理大学地球科学系合作开展“中美合作延庆—怀来盆地和海城地区天然和人为地震活动性的对比研究”。该合作项目以北京西北的延庆—怀来盆地与东北辽宁的海城地区作为流动地震观测试验场,计划在现有台网的基础上,在近震源与区域性的距离上布设15套由STS-2型宽频带数字地震仪组成的流动地震台网加密观测,以改善在区域性距离上台距过长、不利于分析、解释、研究所观测到地震记录的状况。2002年秋,双方在河北怀来一带首先架设了5个宽频带数字地震台并随即投入观测。到2003年3月上旬,中方又在预定地点架设了另5个宽频带数字地震台。目前,已建成的10个宽频带数字地震台仪器运行正常,运用已获得的研究区內天然和人为地震的高质量记录,合作双方按照计划开展了相关的研究工作。 | 陈运泰 Brian W Stump 杨智娴 Chris Hayward | 2003 | 地震地磁观测与研究2003，24，3： | 2 |
| 7 | Statins and risk of incident diabetes: a collaborative meta-analysis of randomised statin trials显示文摘 | Naveed Sattar David Preiss Heather M Murray Paul Welsh Brendan M Buckley Anton JM de Craen Sreenivasa Rao Kondapally Seshasai John J McMurray Dilys J Freeman J Wouter Jukema Peter W Macfarlane Chris J Packard David J Stott Rudi G Westendorp James Shepherd | 2010 | The Lancet2010，，9716： | 2 |
| 8 | Statins and risk of incident diabetes: a collaborative meta-analysis of randomised statin trials显示文摘 | Naveed Sattar David Preiss Heather M Murray Paul Welsh Brendan M Buckley Anton JM de Craen Sreenivasa Rao Kondapally Seshasai John J McMurray Dilys J Freeman J Wouter Jukema Peter W Macfarlane Chris J Packard David J Stott Rudi G Westendorp James Shepherd | 2010 | The Lancet2010，，9716： | 2 |
| 9 | Learning domain ontologies for semantic Web service descriptions显示文摘 | MARTA S CHRIS W CAROLE G | 2005 | Web Semantics:Science Services and Agents on the World Wide Web2005，，3： | 1 |
| 10 | Cue reactivity and effects of exposure in abstinent posttreatment drug users显示文摘 | Ingmar HA Hein A Chris W | 1999 | J Subst Abuse Treat1999，16，： | 1 |
| 11 | Cigarette smoking and the risk of male factor subferfility : minor association between cotin- ine in seminal plasma and semen morphology 显示文摘 | WONG W CHRIS T MERKUS H | 2000 | Fertil Steril2000，74，5： | 1 |
| 12 | Study of the destructive effect to inherent quality of Angelicae dahur icae radix(Bai Zhi)by sulfur fumigated process using chroma to grphic finger printing analysis显示文摘 | Wang X H Xie P S Lam Chris W K | 2009 | J Pharm Biomed Anal2009，49，5： | 1 |
| 13 | Besifloxacin,a novel fluoroquinolone,has broad-spectrum in vitro activity against aerobic and anaerobic bacteria显示文摘 | Haas W Chris M P Gary E Z | 2009 | Antimicrob Agents Chemother2009，53，8： | 1 |
| 14 | Quantitative susceptibility of Streptococcus suis strains isolated from diseased pigs in seven European countries to antimicrobial agents licenced in veterinary medicine显示文摘 | Henk J W Kees T V Chris V E | 2006 | Veterinary Microbiology2006，113，： | 1 |
| 15 | Comparison of five commercial DNA extraction kits for the recover of Francisella tularensis DNA from spiked soil samples 显示文摘 | CHRIS A W HANAH E H | 2007 | Molecular and Cellular Probes2007，21，2： | 1 |
| 16 | An introduction to disk drive modeling显示文摘 | Chris R John W | | 0，，03： | 1 |
| 17 | Acute mountain sickness: Pathophysiology, prevention, and treatment显示文摘 | Chris Imray A W Andrew Subudhi Robert Roach | 2010 | Progress in Cardiovascular Diseases2010，52，6： | 1 |
| 18 | Voluntary Disclosure of Segment Information 显示文摘 | Mitchell Jason D Chia Chris W L Loh Andrew S | 1995 | Accounting and Fi nance1995，35，： | 1 |
| 19 | Modelling the outflow from a porous pavement 显示文摘 | Schluter W Chris J | 2002 | Urban Water2002，4，3： | 1 |
| 20 | A computerized method of visual acuity testing显示文摘 | Roy W Beck Pamela S Moke Andrew H Turpin Frederick L Ferris John Paul SanGiovanni Chris A Johnson Eileen E Birch Danielle L Chandler Terry A Cox R.Clifford Blair Raymond T Kraker | 2003 | American Journal of Ophthalmology2003，，2： | 1 |
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