Reproducible Research in Computational Chemistry of Materials
نویسندگان
چکیده
منابع مشابه
Reproducible research in computational science.
Computational science has led to exciting new developments, but the nature of the work has exposed limitations in our ability to evaluate published findings. Reproducibility has the potential to serve as a minimum standard for judging scientific claims when full independent replication of a study is not possible.
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I am genuinely thrilled to see Biostatistics make a formal venture into computational reproducibility, and I congratulate the editors of Biostatistics on taking this much needed step. I find the policies being adopted by Biostatistics eminently practical, and I hope that many authors will begin using this option. In my comments, I will try to explain how I came to believe in the importance of r...
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Scientific Computation is emerging as absolutely central to the scientific method. Unfortunately, it is error-prone and currently immature: traditional scientific publication is incapable of finding and rooting out errors in scientific computation; this must be recognized as a crisis. Reproducible computational research, in which the full computational environment that produces a result is publ...
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In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular dynamics (MD) simulations on nanoscale assemblies of such materials as carbon nanotubes, diamond surfaces, metal alloy nanowires, and ceramics. We also include here the results of nonequilibrium MD simul...
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ژورنال
عنوان ژورنال: Chemistry of Materials
سال: 2017
ISSN: 0897-4756,1520-5002
DOI: 10.1021/acs.chemmater.7b00799