|
|
|
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 | Mechanisms of the palladium-catalyzed -Couplings of acid chlorides with organotin reagents显示文摘 | Jeff W L Stille J K | 1983 | J Am Chem Soc1983，105，： | 1 |
| 3 | The influence of bend amplitude and planform morphology on sedimentation in submarine channels显示文摘 | AMOS K J JEFF P P BRADBURY W | 2010 | Marine and Petroleum Geology2010，27，7： | 1 |
| 4 | Adaptive image restoration using a generalized Gaussian model for unknown noise显示文摘 | Pun W H Jeffs B D | 1995 | IEEE Trans on Image Processing1995，4，10： | 1 |
| 5 | The analysis of skin-tostiffener debonding in composite aerospace structures 显示文摘 | Jeff W Yap H Murray L S | 2002 | Composite Structures2002，57，14： | 1 |
| 6 | Role of maintenance treatment in opioid dependence 显示文摘 | Jeff W wayne H Richard M | 1999 | The lancet1999，353，： | 1 |
| 7 | Ammonium release from resuspended sediments in the Laguna Madre estuary显示文摘 | JEFF M JOHN W M | 1999 | Marine Chemistry1999，65，： | 1 |
| 8 | Role of maintenance treatment in opioid dependence显示文摘 | Jeff W Wayne H Richard M | 1999 | The lanncet1999，353，： | 1 |
| 9 | Understanding drivers of performance in the 3PL industry in Hong Kong显示文摘 | B F Huo W Selen H Y Jeff X D Zhao | 2008 | International Journal of Operations & Production Management2008，，8： | 1 |
| 10 | A scalable PQ events identification system显示文摘 | Santoso Surya Lamoree Jeff Grady W Mack | 2000 | IEEE Trans on Power Delivery2000，15，2： | 1 |
| 11 | Metabolism dispositionand excretion of melamine in male Fischer 344 rats显示文摘 | Mast R W Jeff coat A R Sadler B M | 1983 | FoodChem Toxicol1983，21，6： | 1 |
| 12 | Pollution from land runoff显示文摘 | Chesters G Coote D R Jeffs D N Konrad J C Ostry R C Robinson J V | 1980 | Environ Science Technology1980，14，2： | 1 |
| 13 | Nasal saline irrigation in children:a study of compliance and tolerance显示文摘 | JEFFE J S BHUSHAN B SCHROEDER J W Jr | 2012 | Int J Pediatr Otorhinolaryngol2012，76，： | 1 |
| 14 | Measuring performance in entrepreneurship research显示文摘 | Trailer Jeff W Hill Robert C | 1996 | Journal of Business Research1996，36，： | 1 |
| 15 | On reconciling the interactions between APETALA2, miR172 and AGAMOUS with the ABC model of flower development 显示文摘 | Heike W Erica M Marco T Jeff A L Detlef W | 2010 | Development2010，137，： | 1 |
| 16 | Clinical impact of hypnotic-titration guidelines based on EEG Bispectral Index (BIS) monitoring during routine anesthetic care显示文摘 | Jay W Johansen Peter S Sebel Jeff C Sigl | 2000 | Journal of Clinical Anesthesia2000，，6： | 1 |
| 17 | Adaptive image restoration using a general- ized Gaussian model for unknown noise 显示文摘 | PUN W H JEFFS B D | 1995 | IEEE Transactions on Image Processing1995，4，10： | 1 |
| 18 | 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 |
| 19 | New Ca-silicate inclusions in diamond--tracers from the lower mantle显示文摘 | Thomas Stachel Jeff W Harris | 1999 | Earth and Planetary Science Letters1999，，173： | 1 |
| 20 | Genetic analysis of 16 clonal trials of Eucalyptus grandis and comparisons with seedlings checks显示文摘 | CLEMENTS L MASATOSHI E JEFF W | 1994 | ForSci1994，40，3： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员