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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 | FAIR Principles:Interpretations and Implementation Considerations显示文摘The FAIR principles have been widely cited,endorsed and adopted by a broad range of stakeholders since their publication in 2016.By intention,the 15 FAIR guiding principles do not dictate specific technological implementations,but provide guidance for improving Findability,Accessibility,Interoperability and Reusability of digital resources.This has likely contributed to the broad adoption of the FAIR principles,because individual stakeholder communities can implement their own FAIR solutions.However,it has also resulted in inconsistent interpretations that carry the risk of leading to incompatible implementations.Thus,while the FAIR principles are formulated on a high level and may be interpreted and implemented in different ways,for true interoperability we need to support convergence in implementation choices that are widely accessible and(re)-usable.We introduce the concept of FAIR implementation considerations to assist accelerated global participation and convergence towards accessible,robust,widespread and consistent FAIR implementations.Any self-identified stakeholder community may either choose to reuse solutions from existing implementations,or when they spot a gap,accept the challenge to create the needed solution,which,ideally,can be used again by other communities in the future.Here,we provide interpretations and implementation considerations(choices and challenges)for each FAIR principle. | Annika Jacobsen Ricardo de Miranda Azevedo Nick Juty Dominique Batista Simon Coles Ronald Cornet Melanie Courtot Merce Crosas Michel Dumontier Chris T.Evelo Carole Goble Giancarlo Guizzardi Karsten Kryger Hansen Ali Hasnain Kristina Hettne Jaap Heringa Rob W.W.Hooft Melanie Imming Keith G.Jeffery Rajaram Kaliyaperumal Martijn GKersloot Christine R.Kirkpatrick Tobias Kuhn Ignasi Labastida Barbara Magagna PeterMcQuilton Natalie Meyers Annalisa Montesanti Mirjam van Reisen Philippe Rocca-Serra Robert Pergl Susanna-Assunta Sansone Luiz Olavo Bonino da Silva Santos Juliane Schneider George Strawn Mark Thompson Andra Waagmeester Tobias Weigel Mark D.Wilkinson Egon L.Willighagen Peter Wittenburg Marco Roos Barend Mons Erik Schultes | 2020 | Data Intelligence2020，2，1： | 26 |
| 3 | Ignorant Theory and Knowledgeable Workers: Interrogating the Connections between Knowledge, Skills and Senrices显示文摘 | Thompson Paul Warhurst Chris Callaghan George | 2001 | Journal of Management Studies2001，38，7： | 1 |
| 4 | Outcomes of the endovascular management of aortic arch aneurysm: Implications for management of the left subclavian artery显示文摘 | Peter J. Holt Chris Johnson Robert J. Hinchliffe Robert Morgan Marjan Jahingiri Ian M. Loftus Matt M. Thompson | 2010 | Journal of Vascular Surgery2010，，6： | 1 |
| 5 | Spatio- temporal changes in river bank mass failures in the Leekyer Valley, Queensland, Australia 显示文摘 | Chris Thompson Jacky Croke James Grove | 2013 | Geomorphology2013，，191： | 1 |
| 6 | Diffusion-based tractography in neurological disorders: concepts, applications, and future developments显示文摘 | Olga Ciccarelli Marco Catani Heidi Johansen-Berg Chris Clark Alan Thompson | 2008 | Lancet Neurology2008，，8： | 1 |
| 7 | Effect of the plane of surgery achieved on local recurrence in patients with operable rectal cancer: a prospective study using data from the MRC CR07 and NCIC-CTG CO16 randomised clinical trial显示文摘 | Phil Quirke Robert Steele John Monson Robert Grieve Subhash Khanna Jean Couture Chris O’Callaghan Arthur Sun Myint Eric Bessell Lindsay C Thompson Mahesh Parmar Richard J Stephens David Sebag-Montefiore | 2009 | The Lancet2009，，9666： | 1 |
| 8 | Nanoparticle-based drug delivery: case studies for cancer and cardiovascular applications显示文摘 | Paul Galvin Damien Thompson Katie B. Ryan Anna McCarthy Anne C. Moore Conor S. Burke Maya Dyson Brian D. MacCraith Yurii K. Gun’ko Michelle T. Byrne Yuri Volkov Chris Keely Enda Keehan Michael Howe Conor Duffy Ronan MacLoughlin | 2012 | Cellular and Molecular Life Sciences2012，，3： | 1 |
| 9 | Incisionless revision of post-Roux-en- Y bypass stomal and pouch dilation: multicenter registry results显示文摘 | Santiago Horgan Garth Jacobsen G. Derek Weiss John S. Oldham Peter M. Denk Frank Borao Steven Gorcey Brad Watkins John Mobley Kari Thompson Adam Spivack Dave Voellinger Chris Thompson Lee Swanstrom Paresh Shah Greg Haber Matthew Brengman Gregory Schroder | 2010 | Surgery for Obesity and Related Diseases2010，，3： | 1 |
| 10 | Effect of the plane of surgery achieved on local recurrence in patients with operable rectal cancer: a prospective study using data from the MRC CR07 and NCIC-CTG CO16 randomised clinical trial显示文摘 | Phil Quirke Robert Steele John Monson Robert Grieve Subhash Khanna Jean Couture Chris O’Callaghan Arthur Sun Myint Eric Bessell Lindsay C Thompson Mahesh Parmar Richard J Stephens David Sebag-Montefiore | 2009 | The Lancet . 2009 (9666)2009，，9666： | 1 |
| 11 | Fiber-optic immunosensor for the detection of Fumonisin B1显示文摘 | Vickis S Thompson Chris M | | 0，，44： | 1 |
| 12 | Fiber-optic immunosensor for the detection of Fumonisin B1显示文摘 | Vickis S Thompson Chris M | 1996 | J Agric Food Chem1996，44，： | 1 |
| 13 | Functional bowel disorders显示文摘 | Dr. Douglas A. Drossman MD Zhiming Li MD Brenda B. Toner PhD Nicholas E. Diamant MD Francis H. Creed MD David Thompson MD Nicholas W. Read MD Chris Babbs MD Marcelo Barreiro MD Leslie Bank MD William E. Whitehead PhD Marvin M. Schuster MD Elspeth A. Guthr | 1995 | Digestive Diseases and Sciences1995，，5： | 1 |
| 14 | Recycling high-pu- rity rinse water at SAMSUNG Austin Semiconductor 显示文摘 | Chris Thompson P E Edward Lickteig | 2005 | Ultrapure Water2005，22，： | 1 |
| 15 | Regional accessibility and economic potential in the European community显示文摘 | David Keeble Peter L. Owens Chris Thompson | 1982 | Regional Studies1982，，6： | 1 |
| 16 | Identification of new genetic risk factors for prostate cancer显示文摘有证据,到前列腺癌症(PCa ) 的基因倾向的实质的部分可能由于被染色体宽的协会研究发现的更低的外显率基因。我们最近进行了如此的研究,染色体的七个新区域连接了到 PCa 风险被识别了。三这些 loci 包含候选人危险性基因:MSMB, LMTK2 和 KLK2/3。MSMB 和 KLK2/3 基因可能为 PCa 屏蔽,和 LMTK2 基因是有用的可能提供一个潜在的治疗学的目标。和从另外的组的结果,现在有 23 germline 被报导了的基因变体。这些结果有潜力被发展进基因测试。然而,我们认为测试出售到公众是早熟的,当 PCa 风险不能在这个阶段和要发展的适当屏蔽协议需要充分被评估。后续确认学习,以及学习探索基因侧面测试的心理含意,将重要在以前推出进保健。 | Michelle Guy Zsofia Kote-Jarai Graham G. Giles Ali Amin Al Olama Sarah K. Jugurnauth Shani Mulholland Daniel A. Leongamomlert Stephen M. Edwards Jonathan Morrison Helen I. Field Melissa C. Southey Gianluca Severi Jenny L. Donovan Freddie C. Hamdy David R Dearnaley Kenneth R. Muir Charmaine Smith Melisa Bagnato Audrey T. Ardern-Jones Amanda L. Hall Lynne T. O'Brien Beatrice N. Gehr-Swain Rosemary A. Wilkinson Angela Cox Sarah Lewis Paul M. Brown Sameer G. Jhavar Malgorzata Tymrakiewicz Artitaya Lophatananon Sarah L. Bryant The UK Genetic Prostate Cancer Study Collaborators British Association of Urological Surgeons' Section of Oncology and The UK ProtecT Study Collaborators Alan Horwich Robert A. Huddart Vincent S. Khoo Christopher C. Parker Christopher J. Woodhouse Alan Thompson Tim Christmas Chris Ogden Cyril Fisher Charles Jameson Colin S. Cooper Dallas R. English John L. Hopper David E. Neal Douglas E Easton Rosalind A. Eeles | 2009 | Asian Journal of Andrology2009，11，1： | 1 |
| 17 | Modeling the flow of water on aircraft in icing gonditions显示文摘 | TIM G MYERS and CHRIS P THOMPSON | 1998 | AIAA Jour- nal1998，36，6： | 1 |
| 18 | Effect of water level fluctuation on nitrogen removal from constructed wetland mesocosms显示文摘 | Chris C. Tanner Joachim D’Eugenio Graham B. McBride James P.S. Sukias Keith Thompson | 1999 | Ecological Engineering1999，，1： | 1 |
| 19 | Impact of calcium chloride addition on mercury transformations and control in coal flue gas显示文摘 | Ye Zhuang Jeffrey S. Thompson Chris J. Zygarlicke John H. Pavlish | 2007 | Fuel2007，，15： | 1 |
| 20 | Impact of calcium chloride addition on mercury transformations and control in coal flue gas显示文摘 | Zhuang Ye Thompson Jerey S Zygarlicke Chris J | 2007 | Fuel2007，86，： | 1 |
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