High-throughput (HTP) computational screening has become an emerging tool to finding promising TE materials8,9,10,11. Ricci and Chen et al.12,13 evaluated the electrical transport properties of 48,770 compounds with the constant relaxation time approximation (CRTA), based on the entries from th...
This high-throughput computational approach points towards several promising anode compositions with properties significantly superior to graphitic carbon, including CoSi2, TiP and NiSi2. 展开 关键词: energy devices energy conversion energy harvesting skutterudite solar energy thermoelectric energy ...
Unfortunately, however, the growth in demand for computational power has not abated; whereas researchers a decade ago could simply wait for computers to get faster, today the only solution to the growing need for more powerful computational resource lies in the exploitation of parallelism. Software ...
The combination of machine learning and high-throughput computational screening were employed to calculate and to identify the top-performing hydrophobic metal–organic frameworks for the removal of formaldehyde from N2 and O2. Download: Download high-res image (131KB) Download: Download full-size imag...
We perform a computational screening for two-dimensional (2D) magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor is used
Elasticity-based-exfoliability measure for high-throughput computational exfoliation of two-dimensional materials Two-dimensional(2D)materials are promising candidates for uses in next-generation electronic and optoelectronic devices.However,only a few high-quality 2D ... X Jia,Q Shao,Y Xu,... - 计...
The pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would require an integrated approach, where the catalytic activity and stability of new materials are evaluated and where...
Conclusions In the space of a few years many groups have either performed experimental or computational repurposing high throughput screens against neglected diseases. These have identified compounds which in many cases are already approved drugs. Such approaches perhaps offer a more efficient way to dev...
A high throughput computational investigation of the solid solution mechanisms of actinides and lanthanides in zirconolite 来自 Semantic Scholar 喜欢 0 阅读量: 30 作者:S Dimosthenous,CM Handley,LR Blackburn,CL Freeman,NC Hyatt 摘要: In this work, we perform a theoretical investigation of the ...
De Sario G, Tulipano A, Donvito G, Maggi G, Gisel A (2009) High-throughput Grid comput- ing for Life Sciences. In: M. Cannataro editor. Handbook of Research on Computational Grid Technologies for Life Sciences, Biomedicine, and Healthcare....