Reliable and practical computational description of molecular crystal polymorphs

DOI Web Site 2 Citations

Johannes Hoja

Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
Hsin-Yu Ko

Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
Marcus A. Neumann

Avant-garde Materials Simulation Deutschland GmbH, Alte Str. 2, 79249 Merzhausen, Germany.
Roberto Car

Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
Robert A. DiStasio

Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA.
Alexandre Tkatchenko

Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.

Description

<jats:p>Quantum-mechanical calculations enable reliable computation of structures and stabilities for molecular crystal polymorphs.</jats:p>

Science Advances

Science Advances 5 (1), eaau3338-, 2019-01-04

American Association for the Advancement of Science (AAAS)