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American Association for the Advancement of Science, Science Advances, 1(5), 2019

DOI: 10.1126/sciadv.aau3338

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Reliable and practical computational description of molecular crystal polymorphs

Journal article published in 2019 by Johannes Hoja ORCID, Hsin-Yu Ko ORCID, Marcus A. Neumann, Roberto Car ORCID, Robert A. DiStasio ORCID, Alexandre Tkatchenko ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Quantum-mechanical calculations enable reliable computation of structures and stabilities for molecular crystal polymorphs.