Reliable and practical computational description of molecular crystal polymorphs
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- Johannes Hoja
- Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
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- Hsin-Yu Ko
- Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
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- Marcus A. Neumann
- Avant-garde Materials Simulation Deutschland GmbH, Alte Str. 2, 79249 Merzhausen, Germany.
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- Roberto Car
- Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
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- Robert A. DiStasio
- Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA.
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- Alexandre Tkatchenko
- Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
説明
<jats:p>Quantum-mechanical calculations enable reliable computation of structures and stabilities for molecular crystal polymorphs.</jats:p>
収録刊行物
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- Science Advances
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Science Advances 5 (1), eaau3338-, 2019-01-04
American Association for the Advancement of Science (AAAS)
