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First-Principles Prediction of Structures and Properties in Crystals

Centre for Science at Extreme Conditions, School of Physics and Astronomy and SUPA, The University of Edinburgh, EH9 3FD Edinburgh, UK
Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University, 01-815 Warsaw, Poland
Authors to whom correspondence should be addressed.
Crystals 2019, 9(9), 463;
Received: 3 September 2019 / Accepted: 3 September 2019 / Published: 4 September 2019
(This article belongs to the Special Issue First-Principles Prediction of Structures and Properties in Crystals)
Note: In lieu of an abstract, this is an excerpt from the first page.

The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i [...] View Full-Text
MDPI and ACS Style

Hermann, A.; Kurzydłowski, D. First-Principles Prediction of Structures and Properties in Crystals. Crystals 2019, 9, 463.

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