|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 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 | MRI-determined fat content of human liver,pancreas and kidney显示文摘AIM:To assess and correlate the lipid content of various organs in obese subjects and in persons with a normal body weight.METHODS:Magnetic resonance spectroscopy and a previously validated gradient echo magnetic resonance imaging method with Dixon's two point technique were used in this study to quantify fat in liver,pancreas as well as kidney.RESULTS:In 36 volunteers with body mass index(BMI) ranging from 20.0 to 42.9 kg/m2,the median fat content of liver,pancreas and kidney was 2.3%(interquartile range:0.2%-7.8%),2.7%(1.0%-6.5%) and 0.7%(0.1%-1.4%),respectively.BMI and subcutaneous fat correlated significantly with liver and pancreas fat content.We show for the first time the significant correlation of liver and pancreas fat content in healthy controls(r = 0.43,P < 0.01).These observations are related to body weight as measured by BMI and the amount of subcutaneous fat.Kidney fat content is very low and correlates with none of the other fat depots.CONCLUSION:Renal lipid accumulation,unlike the coupled accumulations of fat in liver and pancreas,is not observed in obese subjects.Unlike suggestions made in previous studies,renal lipid accumulation appears not to be involved in the pathogenesis of renal disease in humans. | Paul E Sijens Mireille A Edens Stephan JL Bakker Ronald P Stolk | 2010 | World Journal of Gastroenterology2010，16，16： | 14 |
| 3 | 2007 Guidelines for the Management of Arterial Hypertension: The Task Force for the Management of Arterial Hypertension of the European Society of Hypertension (ESH) and of the European Society of Cardiology (ESC)显示文摘 | Giuseppe Mancia Guy De Backer Anna Dominiczak Renata Cifkova Robert Fagard Giuseppe Germano Guido Grassi Anthony M Heagerty Sverre E Kjeldsen Stephane Laurent Krzysztof Narkiewicz Luis Ruilope Andrzej Rynkiewicz Roland E Schmieder Harry AJ Struijker Boudi | 2007 | Journal of Hypertension2007，，6： | 2 |
| 4 | 2007 Guidelines for the Management of Arterial Hypertension: The Task Force for the Management of Arterial Hypertension of the European Society of Hypertension (ESH) and of the European Society of Cardiology (ESC)显示文摘 | Giuseppe Mancia Guy De Backer Anna Dominiczak Renata Cifkova Robert Fagard Giuseppe Germano Guido Grassi Anthony M Heagerty Sverre E Kjeldsen Stephane Laurent Krzysztof Narkiewicz Luis Ruilope Andrzej Rynkiewicz Roland E Schmieder Harry AJ Struijker Boudi | 2007 | Journal of Hypertension2007，，6： | 2 |
| 5 | The design and fabrication of a 40 cm diameter,SiC coated,normal incidence telescope and spectrometer显示文摘 | Stephan R McCandliss Mel E Martinez Paul D Feldman | 1994 | SPIE1994，2011，： | 1 |
| 6 | Minocycline inhibits caspase activation and reactivation,increases the ratio of XIAP to smac/DIABLO,and reduces the mitochondrial leakage of cytochrome C and smac/DIABLO显示文摘 | Stephanou A Pasini E | 2004 | J Am Coll Cardiol2004，43，： | 1 |
| 7 | Minocycline inhibits caspase activation and reactivation and increases the ratio of XTAP to smac/DIABLO and reduces the mitochondrial leakage of cytochrome C and smac/DIABLO显示文摘 | Scarabelli T M Stephanou A Pasini E | 2004 | J Am Cardiol2004，43，： | 1 |
| 8 | IPPM Metrics Registty显示文摘 | STEPHAN E | 2003 | Network Working Group Intemet Draft2003，，4： | 1 |
| 9 | Effect of supplementing head-down displays with 3-Daudio during visual target acquisition显示文摘 | PARKER S P A SIMITH S E STEPHAN K L | 2004 | InternationalJournal of aviation psychology2004，14，3： | 1 |
| 10 | Crustal strain in the Southern Alps,France, 1948-1998显示文摘 | Calais E Gallsson L Stephan J F | 2000 | Tectonophysics2000，319，： | 1 |
| 11 | On a Least Squares Adjustment of a Sampled Frequency Table when the Expected Marginal Totals are Known 显示文摘 | Deming W E Stephan F F | 1940 | The Annals of Mathematical Statistics1940，，11： | 1 |
| 12 | Effect of Rapamycin Alone and in Combination with Antiangiogenesis Therapy in an Orthotopic Model of Human Pancreatic Cancer显示文摘 | Stephan S Datta K Wang E | 2004 | Clin Cancer Res2004，10，20： | 1 |
| 13 | Gas-particle concentrations and distribution of aliphatic hydrocarbons,PAHs,PCBs and PCDD/Fs in the atmosphere of Athens(Greece)显示文摘 | Mandalakis M Tsapakis M Tsoga A Stephanou E G | 2002 | Atmos Environ2002，36，： | 1 |
| 14 | On a least squares adjustment ofa sampled frequency table when the expected marginal totalsare known显示文摘 | Deming W E Stephan F F | 1940 | Ann Math Stat1940，11，4： | 1 |
| 15 | The effect of regulatory focus on the shape of probability-weighting function: Evidence from a cross modality matching method显示文摘 | Kluger A N Stephan E Ganzach Y and Hershkovitz M | 2004 | Organizational Behavior and Human Decision Processes2004，95，1： | 1 |
| 16 | Particle size distribution of organic primary and secondary aerosol constituents in urban,background marine,and forest atmosphere显示文摘 | KAVOURAS I G STEPHANOU E G | 2002 | Geophysical Research2002，107，8： | 1 |
| 17 | Asymmetry of intracranial hemodynamics as an indicator of mass effect in acute intracerebral hemorrhage显示文摘 | Stephan A Carole E Beverly E | 1996 | Stroke1996，27，： | 1 |
| 18 | Intraday price change and trading volume relations in the stock and stock option markets 显示文摘 | Stephan J A Whaley R E | 1990 | The Journal of Finance1990，45，1： | 1 |
| 19 | On a Least Squares Adjustment of a Samples Frequency Table when the Expected Marginal Tables are Known显示文摘 | Deming W E Stephan F F | 1940 | Annals of Mathematical Statistics1940，，11： | 1 |
| 20 | Different Signaling Pathways Induce Apoptosis in Endothelial Cells and Cardiac Myocytes During Ischemia/Reperfusion Injury显示文摘 | Scarahelli TM Stephanou A Pasini E | 2002 | Circulation Research2002，90，6： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员