Predicting and refining crystal structures with NMR data
نویسندگان
چکیده
منابع مشابه
Predicting crystal structures with data mining of quantum calculations.
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we trans...
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Qiang Zhu,1, b) Vinit Sharma,2, c) Artem R. Oganov,1, 3, 4 and Rampi Ramprasad2 Department of Geosciences, Stony Brook University, Center for Materials by Design, Institute for Advanced Computational Science, Stony Brook University, NY 11794, USA Materials Science and Engineering, Institute of Materials Science, University of Connecticut, Storrs, 06626, CT, USA Department of Problems of Physics...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2017
ISSN: 2053-2733
DOI: 10.1107/s2053273317092555