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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 | 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 |
| 3 | 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 |
| 4 | 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 |
| 5 | 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 |
| 6 | 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 |
| 7 | Morphology development during the initial stages of polymer-polymer blending显示文摘 | Chris E Scott Christopher W Macosko | 1995 | Polymer1995，36，： | 1 |
| 8 | A scalable formulation of probabilistic linear discirminant analysis: Applied to face recognition显示文摘 | Laurent E S Chris M Roy W | 2013 | IEEE Transactions on Pattern Recognition and Machine Learning2013，35，7： | 1 |
| 9 | Blind beamforming on a randomly distributed sensor array system显示文摘 | Yao Kung Hudson Ealph E Reed Chris W | 1998 | IEEE Journal on Selected Areas in Communications1998，16，8： | 1 |
| 10 | Flavonoids and UV Photoprotection in Arabidopsis Mutants显示文摘 | Ken G R Ewald E S Chris W | 2015 | Zeitschrift für Naturforschung C2015，56，9： | 1 |
| 11 | Adaptive background mixture models for real-time tracking 显示文摘 | Stauffer Chris Grimson W E L | 1999 | Proceedings of the IEEE Computer Society Conference on Computer Vision and Pattern Recognition1999，2，： | 1 |
| 12 | A dose-response study following in utero and lactationalexposure todi-(2-ethylhexyl)-phthalate (DEHP): Non-monotonicdose-response and low dose effects on rat brain aromatase activity 显示文摘 | Anderson J M A Simone W G Chris E | 2006 | Toxicology2006，227，3： | 1 |
| 13 | A dose-response study following in utero and lactational exposure to di-(2-ethylhexyl) phthalate (DEHP): Reproductive effects on adult female offspring rats 显示文摘 | Simone W G Anderson J M A Chris E T | 2007 | Toxicology2007，229，12： | 1 |
| 14 | Blind beamforming on a randomly distributed sensor array system显示文摘 | Yao K Ralph E H Chris W R Chen D C Flavio Lorenzelli | 2004 | IEEE Journal on Selected Areas in Communications2004，16，8： | 1 |
| 15 | One-step inkjet printing of conductive silver tracks on polymer substrates 显示文摘 | JOLKE P CHRIS E H ANTONIUS W M | 2009 | Nanotechnology2009，20，16： | 1 |
| 16 | A dose-re- sponse study following in utero and lactational exposure to di-( 2-ethylhexyl ) -phthalate ( DEHP ) : Non-monotonic dose-response and low dose effects on rat brain aromatase activity 显示文摘 | Anderson J M Simone W G Chris E | 2006 | Toxicology2006，227，3： | 1 |
| 17 | A dose-re- sponse study following in utero and laetational exposure to di-( 2-ethylhexyl ) phthalate ( DEHP ) : Reproductive effects on adult female offspring rats 显示文摘 | Simone W G Anderson J M Chris E T | 2007 | Toxicology2007，229，12： | 1 |
| 18 | A dose- response study following in utero and lactational expo- sure to di - (2 - ethylhexyl) - phthalate( DEHP ) : non - mon- otonic dose- response and low dose effects on rat brain aro- matase activity 显示文摘 | ANDERSON J M A SIMONE W G CHRIS E T | 2006 | Toxicology2006，227，3： | 1 |
| 19 | A dose -response study following in utero and lactational ex- posure to di - (2 -ethylhexyl) phthalate (DEHP) : repro- ductive effects on adult female offspring rats 显示文摘 | SIMONE W G ANDERSON J M A CHRIS E T | 2007 | Toxicolo- gy2007，229，12： | 1 |
| 20 | Adose-response study following in utero and lactationalexposure todi-(2-ethylhexyl)-phthalate(DEHP):Non-monotonicdose-response and low dose effects on rat brain aromatase activity显示文摘 | Anderson JMA Simone W G Chris E | 2006 | Toxicology2006，227，3： | 1 |
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