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computing simulation in Science
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Thanks to the rapid development of theoretical computational chemistry, the use of computational simulation in material chemistry research is increasingly widespread and in-depth. Research fields in the field of scientific research have gradually formed a "precision preparation - theoretical simulation - advanced characterization". It is this combination of experimental and computational simulations that adds to the reliability and rigor of the paper and is often more widely recognized.
The survey found that in the material related articles published in Science magazine in the past three years, there are nearly 40 articles involving computational simulation cases. Due to space limitations, we only give a detailed introduction of the first 15 articles. The rest of the articles are briefly introduced, you can Click on the title header to jump to the article details.
It is worth noting that in most of the Science work, computational simulations appear as an important proof or representation, and they are combined with high-end test characterization to verify experimental results or explain experimental mechanisms, only in a small amount of work. A means of prediction emerged.
In these 37 articles, the researchers used quantitative calculation software including Quantum ESPRESSO, VASP, Materials Studios, GPAW, Gaussian 09, FHI-aims-, CP2K, etc., the most used is VASP, up to 11 articles, and The Chinese author is even more fond of it.
[PS: Click on the title to read the original]
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Li M, Zhao Z, Cheng T, et al. Ultrafine jagged platinum nanowires enableultrahigh mass activity for the oxygen reduction reaction[J]. Science, 2016,354(6318): 1414-1419.
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