|
|
|
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 | Hematopoietic AMPK [Beta]1 reduces mouse adipose tissue macrophage inflammation and insulin resistance in obesity显示文摘 | Galic Sandra Fullerton Morgan D Schertzer Jonathan D Sikkema Sarah Marcinko Katarina Walkley Carl R Izon David Honeyman Jane Chen Zhi-Ping van Denderen Bryce J Kemp Bruce E Steinberg Gregory R | 2011 | Journal of Clinical Investigation2011，，12： | 2 |
| 3 | A 95 Mo and 13C solid-state NMR and relativistic DFT investigation of mesitylenetricarbonylmolybdenum(0)-a typical transition metal piano-stool complex显示文摘 | Bryce D L Wasylishen R E | 2002 | Phys Chem Chem Phys2002，4，15： | 1 |
| 4 | Randomized phaseⅡstudy of high-dosepaclitaxel with or without amifostine in patients with metastatic breast cancer显示文摘 | Gelmon K Eisenhauer E Bryce C | 1999 | J ClinOncol1999，17，10： | 1 |
| 5 | The global prevalence of dementia: a systematic review and metaanalysis 显示文摘 | Prince M Bryce R Albanese E | 2013 | Alzheimers Dement2013，9，： | 1 |
| 6 | The loss of hydrophobic polypeptides during fermentation and conditioning of high gravity and low gravity brewed beer显示文摘 | Brey S E Bryce J H Stewart G G | 2002 | J Inst Brew2002，108，： | 1 |
| 7 | New high-nitrogen materials based on nitroguanyl-substiuted tetrazines: explosive properties, thermal decomposition and combustion studies 显示文摘 | David E C Bryce C T Micheal H | 2005 | Propellants Explosives Pyrotechnics2005，30，6： | 1 |
| 8 | Molecular characteriza- tion of cefoxitin-resistant Escherichia coli from Canadian hospi- tals显示文摘 | Mulvey M R Bryce E Boyd D A | 2005 | Antimicrob Agents Chemother2005，49，35： | 1 |
| 9 | Multi-drug resistant Acinetobacter infections in critically injured Canadian forces soldiers显示文摘 | Tien H C Battad A Bryce E A | 2007 | BMC Infect Dis2007，7，： | 1 |
| 10 | Laboratory characteriza- tion of methicillin-resistant staphylococcus aureus in Canadian hospital results of 5 years of national surveillance, 1995- 1999 显示文摘 | Simor AE Agostini MO Bryce E | 2002 | J Infec Dis2002，186，： | 1 |
| 11 | The global prevalence of dementia:a systematic review and metaanalysis显示文摘 | Prince M Bryce R Albanese E | 2013 | Alzheimer''s&Dementia:the Journal of the Alzheimer''s Association2013，9，1： | 1 |
| 12 | Sharps injures: defining prevention priorities显示文摘 | Bryce E A Ford Chase L | 1999 | AJIC (America jounal infection control)1999，27，： | 1 |
| 13 | The global prevalence of dementia: a systematic review and metaanalysis显示文摘 | Prince M Bryce R Albanese E | 2013 | Alzheimers Dement2013，9，： | 1 |
| 14 | Cortactionpromotes cell motility by enhancing lamellipodal persist-ence显示文摘 | Bryce N S Clark E S Leysath J L | 2005 | Curr Bio2005，15，14： | 1 |
| 15 | Cere- brospinal fluid leaks and meningitis in acoustic neuroma surgery显示文摘 | Bryce G E Nedzelski J M Rowed D W | 1991 | Otolaryngol Head Neck Surg1991，104，1： | 1 |
| 16 | The global prevalence of dementia:a systematic review and metaanalysis显示文摘 | Prince M Bryce R Albanese E | 2013 | Alzheimers Dement2013，9，1： | 1 |
| 17 | On the strategic ac- cumulation of intangible assets显示文摘 | Knott A M Bryce D J Posen H E | | 0，，02： | 1 |
| 18 | The evolution of methicillin- resistant Staphylococcus aureus in Canadian hospitals: 5 years of national surveillance 显示文摘 | Simor AE Ofner - Agostini M Bryce E | 2001 | CMAJ2001，165，： | 1 |
| 19 | Randomized Phase Ⅱ study of high-dose paclitaxel with or without amifostine in patients with metastatic breast cancer显示文摘 | Gelmon K Eisenhauer E Bryce C | 1999 | J Clin Oncol1999，17，10： | 1 |
| 20 | The global prevalence of dementia: a systematic review and meta analysis 显示文摘 | Prince M Bryce R Albanese E | 2013 | Alzheimers Dement2013，9，1： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员