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Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

Authors :
J. Christian Schön
Matthew R. Ryder
Jonas Nyman
Seiji Tsuzuki
Alexandre Tkatchenko
Alan Hare
John B. O. Mitchell
Marcus A. Neumann
Julian Helfferich
Samuel Alexander Jobbins
Johannes Hoja
David H. Bowskill
Ivo B. Rietveld
Luca Iuzzolino
Pablo M. Piaggi
Michael T. Ruggiero
Sharmarke Mohamed
Sarah L. Price
Rui Guo
Mihails Arhangelskis
Qiang Zhu
Artem R. Oganov
Matthew Addicoat
Jason C. Cole
Gregory J. O. Beran
Graeme M. Day
Sten O. Nilsson Lill
Doris E. Braun
Scott M. Woodley
Christopher R. Taylor
Virginia M. Burger
German Sastre
Claire S. Adjiman
Noa Marom
Aurora J. Cruz-Cabeza
David McKay
Jan Gerit Brandenburg
Susan M. Reutzel-Edens
Grahame Woollam
Joost A. van den Ende
Volker L. Deringer
Respiratory Epidemiology and Public Health
Imperial College London-Royal Brompton Hospital-National Heart and Lung Institute [UK]
Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn
Blackett Laboratory
Imperial College London
University of Cambridge [UK] (CAM)
Brigham and Women's Hospital [Boston]
Karlsruhe Institute of Technology (KIT)
Institute for Computational Engineering and Sciences [Austin] (ICES)
University of Texas at Austin [Austin]
School of Engineering and Physical Sciences, Heriot-Watt University
Heriot-Watt University [Edinburgh] (HWU)
University College of London [London] (UCL)
Sciences et Méthodes Séparatives (SMS)
Université de Rouen Normandie (UNIROUEN)
Normandie Université (NU)-Normandie Université (NU)
Univ Politecnica Valencia Consejo Super Invest, Inst Tecnol Quim UPV CSIC, Valencia 46022, Spain
Max Planck Institute for Solid State Research
Max-Planck-Gesellschaft
National Institute of Advanced Industrial Science and Technology (AIST)
Department of Chemistry, University College London
Source :
Faraday Discussions, Faraday Discussions, Royal Society of Chemistry, 2018, 211, pp.325-381. ⟨10.1039/C8FD90031K⟩
Publication Year :
2018
Publisher :
HAL CCSD, 2018.

Abstract

International audience

Subjects

Subjects :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Materials science
010304 chemical physics
0103 physical sciences
Thermodynamics
02 engineering and technology
Crystal structure
Physical and Theoretical Chemistry
021001 nanoscience & nanotechnology
0210 nano-technology
01 natural sciences
ComputingMilieux_MISCELLANEOUS

Details

Language :
English
ISSN :
13596640 and 13645498
Database :
OpenAIRE
Journal :
Faraday Discussions, Faraday Discussions, Royal Society of Chemistry, 2018, 211, pp.325-381. ⟨10.1039/C8FD90031K⟩
Accession number :
edsair.doi.dedup.....f0493d7f7ba5ad6f1bee8ff8fe568ab6
Full Text :
https://doi.org/10.1039/C8FD90031K⟩
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