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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 | 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 |
| 3 | BCL2 inhibits cell adhesion, spreading, and motility by enhancing actin polymerization显示文摘BCL2 最好作为多功能的 anti-apoptotic 蛋白质被知道。然而,很少在房间粘合剂和活动性事件对它的角色被知道。这里,我们证明 BCL2 可以在房间粘附的规定起一个作用,传播,并且活动性。BCL2 什么时候是在有教养的鼠科、人的房间线,传播的房间,粘附,和活动性的 overexpressed,被损害。与这些结果一致, Bcl2 的损失导致了在 Bcl2 空的老鼠观察的更高的活动性与野类型相比的胚胎的成纤维细胞(MEF ) 房间。房间粘附和活动性的 BCL2 规定的机制可以包含包含 BCL2,肌动朊,和 gelsolin 的建筑群的形成,它看起来机能上地减少 gelsolin 的切断的活动。我们观察到从 overexpressed BCL2 提高了的 MCF-7 和 NIH3T3 房间的 lysate 肌动朊聚合在在 vitro 试金没有房间。BCL2 和 F 肌动朊的共焦的 immunofluorescent 本地化在一致地传播期间证明 BCL2 的那增加的表情导致了增加的 F 肌动朊聚合。因此, BCL2 和 gelsolin 建筑群的形成(它可能包含另外的蛋白质) 看起来在房间粘附和移植的规定起一个关键作用。与癌症转移给房间活动性的确定的关联,这结果可以解释在一些肿瘤房间类型的 BCL2 的表示为什么为转移减少潜力并且与改进耐心的预后被联系。 | Hengning Ke Vandy I Parron Jeff Reece Jennifer Y Zhang Steven K Akiyama John E French | 2010 | Cell Research2010，20，4： | 3 |
| 4 | 制药企业药品上市前安全风险管理显示文摘1药物警戒的必要性良好的药物警戒是最理想的药品风险管理方式,它可以最大程度的了解某种药品的所有信息,并且发现它潜在的安全问题,甚至有可能发现其预料之外的好处。鉴于这个理念,新化学实体(newchemical entity)在研发初期就必须进行动物和人体安全性测试,以便更好地促进并保护公众健康。中国古话所说的"是药三分毒", | Judith K Jones Elyse E Kingery Jing Tao Jeff J Guo | 2013 | 药物流行病学杂志2013，22，5： | 2 |
| 5 | Nonrandom distribution of interspersed repeat elements in the BCR and ABL1 genes and its relation to breakpoint cluster regions 显示文摘 | Wells E Morris CM | 2001 | Genes Chromosomes Cancer2001，32，2： | 1 |
| 6 | Estimating the ' critical' distance at which adjacent land-use degrades wetland water and sediment quality 显示文摘 | Jeff E Houlahan Scott Findlay C | 2004 | Landscape Ecology2004，19，： | 1 |
| 7 | Codon usage in plant genes显示文摘 | Elizabeth E M Jeff L Mary E | 1989 | Nucleic Acids Research1989，17，： | 1 |
| 8 | Teaching two boys with autism spectrum disorders to request the continuation of toy play using an ipad-based speech-gen- erating device显示文摘 | Sigafoos Jeff Lancioni Giulio E O' Reilly Mark | 2013 | Research in Autism Spectrum Disorders2013，，8： | 1 |
| 9 | Modifying Dew-Retted Flax Fibers and Yarns with a Secondary Enzymatic Treatment显示文摘 | JEFF D EVANNY DANNY E AKIN | 2003 | Textile Research Journal2003，10，： | 1 |
| 10 | Factors affecting lactate and malate utilization by Selenomonas ruminantium 显示文摘 | Jeff D E Scott A Martin S A | 1997 | Appl Environ Microbiol1997，63，12： | 1 |
| 11 | Flax-retting by polygalacturonase- containing enzyme mixtures and effects on fiber properties显示文摘 | Jeff D Evans Danny E Akin Jonn A | 2002 | Journal of Bio-technology2002，97，： | 1 |
| 12 | Chitosan -based heterogeneous catalysts for Suzuki and Heck reactions显示文摘 | JEFF J E H SANDRINE H DUNCAN J M | 2004 | Green Chem2004，6，： | 1 |
| 13 | Flax-retting by Polyalacturonase-containing enzyme mixtures and effects on fiber properties显示文摘 | Jeff D Evans Danny E Akin Jonn A Foulk | | 0，，： | 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 | Theory of a scanning tunneling microscope with a two-protrusion tip显示文摘 | Michael E Flatte Jeff M | 1996 | Phys Rev B1996，53，10： | 1 |
| 16 | Efficient one step synthesis of diastereoisomeric cyclic dipeptides from amino acids: three diastereoisomers of cyclo-L-isoleucyl-l-isoleucine 显示文摘 | Cook B R Hill R G Jeffs E | 1992 | J Chem Soc Perkin Trans1992，，10： | 1 |
| 17 | Relationships between fungal spore morphologies and surface properties for entomopathogenic members of the genus Beauveria, Metarhizium, Paecilomyces, Tolypoeladium and Vertieillium显示文摘 | JEFFS LB XAVIER H J MATAI R E | 1999 | Canadian Journal of Microbiology1999，45，： | 1 |
| 18 | Performance Funding in Higher Education:The Effects of Student Motivation on the Use of Outcomes Tests to Measure Institutional Effectiveness 显示文摘 | Jeff E Hoyt | 2001 | Research in Higher Education2001，42，1： | 1 |
| 19 | Root membrane thermostability of red maple cuhivars 显示文摘 | Jeff L S John M R Joseph E | 1999 | Journal of Thermal Biology1999，24，1： | 1 |
| 20 | The Autonomous Underwater Glider'Spray'显示文摘 | Jeff Sherman Russ E Davis W B Owens J Valdes | 2001 | IEEE Journal of Oceanic Engineering2001，26，： | 1 |
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