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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 | Investigation on reversible pump turbine flow structures and associated pressure field characteristics under different guide vane openings显示文摘The use of reversible pump turbines(RPT) within pumped storage power plants goes with prolonged periods of off-design operating conditions, which leads to the onset of operating mode-dependent instabilities. In order to decrease the gravity of RPT flow instabilities and associated damages or even completely eliminate them, a deep understanding of its onset and development mechanism is needed. In line with this, the present study seeks to numerically investigate the onset and development mechanism of RPT unsteady flow structures as well as the evolutional characteristics of associated pressure pulsations throughout the RPT complete flow passage, under off-design conditions for three GVOs namely 17, 21, and 25 mm. The study results showed that low torque operating conditions and associated vaneless space back flow structures were the trigger of flow unsteadiness onset within the RPT vaneless space, the instabilities which grew to cause the S-shape characteristics appearance. Moreover, the runner flow unsteadiness was found to decrease with the GVO increase. On the other hand, the GVO increase worsened the pressure pulsation levels within RPT flow zones, where pressure pulsations within the vaneless space and flow zones in its vicinities were found to be the most sensitive to GVO changes. | BINAMA Maxime SU WenTao CAI WeiHua LI FengChen WEI XianZhu MUHIRWA Alex GONG RuZhi WEKESA David W | 2019 | Science China(Technological Sciences)2019，62，11： | 5 |
| 3 | Mapping aboveground biomass and its prediction uncertainty using LiDAR and field data, accounting for tree-level allometric and LiDAR model errors显示文摘Background: The increasing availability of remotely sensed data has recently challenged the traditional way of performing forest inventories, and induced an interest in model-based inference. Like traditional design-based inference, model-based inference allows for regional estimates of totals and means, but in addition for wall-to-wall mapping of forest characteristics. Recently Light Detection and Ranging(LiDAR)-based maps of forest attributes have been developed in many countries and been well received by users due to their accurate spatial representation of forest resources. However, the correspondence between such mapping and model-based inference is seldom appreciated. In this study we applied hierarchical model-based inference to produce aboveground biomass maps as well as maps of the corresponding prediction uncertainties with the same spatial resolution. Further, an estimator of mean biomass at regional level, and its uncertainty, was developed to demonstrate how mapping and regional level assessment can be combined within the framework of model-based inference.Results: Through a new version of hierarchical model-based estimation, allowing models to be nonlinear, we accounted for uncertainties in both the individual tree-level biomass models and the models linking plot level biomass predictions with LiDAR metrics. In a 5005 km2 large study area in south-central Sweden the predicted aboveground biomass at the level of 18 m×18 m map units was found to range between 9 and 447 Mg·ha^-1. The corresponding root mean square errors ranged between 10 and 162 Mg·ha^-1. For the entire study region, the mean aboveground biomass was 55 Mg·ha^-1 and the corresponding relative root mean square error 8%. At this level 75%of the mean square error was due to the uncertainty associated with tree-level models.Conclusions: Through the proposed method it is possible to link mapping and estimation within the framework of model-based inference. Uncertainties in both tree-level biomass models and models linking plot level biomass with LiDAR data are accounted for, both for the uncertainty maps and the overall estimates. The development of hierarchical model-based inference to handle nonlinear models was an important prerequisite for the study. | Svetlana Saarela AndréWästlund Emma Holmström Alex Appiah Mensah Sören Holm Mats Nilsson Jonas Fridman Göran Ståhl | 2020 | Forest Ecosystems2020，7，3： | 3 |
| 4 | Thermal performance of a residential desuperheater/water heater system显示文摘 | Alex H W Lee Jerold W Jones | 1996 | Energy Conversion and Management1996，37，4： | 1 |
| 5 | Iodine content of rat thyroglobulin affects its antigenicity in inducing lymphocytic thyroiditis in the BB/Wor rat显示文摘 | Ebner S Lueprasitsakul W Alex S | 1992 | Autoimmunity1992，13，： | 1 |
| 6 | Direct observation of continuous electric dipole rotation in flux- closure domains in ferroelectric Pb ( Zr, Ti ) 03 显示文摘 | Jia C L Urban K W Alexe M | 2011 | Science2011，331，6023： | 1 |
| 7 | Coping style as a psychological resource of grateful people显示文摘 | Alex M W Stephen J Linley A P | 2007 | Journal of Social and Clinical Psychology2007，26，9： | 1 |
| 8 | U- sing magnetic levitation for non-destructive quality control of plastic parts 显示文摘 | HENNEK J W ALEX N BALA S A etal | 2015 | Advanced Materials2015，27，9： | 1 |
| 9 | Catalytic methanation 显示文摘 | Alex Mills G Pred W Steffgen | 1973 | Catal Rev1973，8，2： | 1 |
| 10 | Fast induced apoptosis of alveolar epithelialcells requires ANG Ⅱ generation and receptor interaction 显示文摘 | Rongqi W Alex Z Edmund AO | 2001 | Nature2001，65，3： | 1 |
| 11 | Parameter estimation of a real single tone from short data records 显示文摘 | FUNGA H W ALEX C KOTB K H l | 2004 | Signal Processing2004，84，： | 1 |
| 12 | Borehole-to-Surface Electromagnetic Survey 显示文摘 | Tseng H W Becker Alex Wilt M J Deszcz-Pann M | 1998 | Geophysics1998，63，5： | 1 |
| 13 | Australia's response to HIV among peo-ple who inject drugs 显示文摘 | Annie M Alex W | 2014 | AIDS Educat Prevent2014，26，3： | 1 |
| 14 | Origin of spatial charge inhomogeneity in graphene显示文摘 | Zhang Yuanbo Brar Victor W Girit Caglar Zettl Alex Crommie Michael F | 2009 | Nature Physics2009，，： | 1 |
| 15 | Coping Style as a Psychological Resource of Grateful People 显示文摘 | ALEX M W STEPHEN J | 2007 | Journal of Social and Clinical Psychology2007，26，9： | 1 |
| 16 | Characterization of polyploid wheat genomic diversity using a high-density 90 000 single nucleotide polymorphism array 显示文摘 | Wang SC Debbie W Kerrie F Alexandra A Shiaoman C Bevan EH Marco M Silvio S Sara GM Luigi C Anna MM Alex W Stuart S Gary B Ralf W Joerg P International Wheat Genome Sequencing Consortium Morten L Diane M Rudi A Rudy D Gina BG Abraham K Alina RA Catherine F Jerome S Michele M Curtis P Luo MC Jan DMM Jorge D Martin G Roberto T Cindy L Ivan M Colin C Keith JE Matthew H Eduard A | 2014 | Plant Biotechnol J2014，12，： | 1 |
| 17 | Modular construction of time-delay neural networks for speech recognition显示文摘 | ALEX W | 1989 | Neural Computation1989，1，1： | 1 |
| 18 | Current trends in the detection and management of carotid body tumors显示文摘 | Glenn CH Ismar C | 1998 | J Vasc Sury1998，28，： | 1 |
| 19 | Modeling of an ice - on -coil thermal energy storage system 显示文摘 | Alex H W Lee Jerold W Jones | 1996 | Energy Canversion & Management1996，37，10： | 1 |
| 20 | Polyethylene Glycol-containing Polyurethanes for Biomedical Applications显示文摘 | Siska C Ngoc P L Etienne S Martyn D Alex S Rebecca G Stephen D Mike W Hugh W Simon C | 1998 | Polymer International1998，46，3： | 1 |
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