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Cover Image, Volume 35, Issue 18
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23659
Subject(s) - cover (algebra) , image (mathematics) , front cover , ab initio , crystallography , physics , information retrieval , computer science , chemistry , artificial intelligence , engineering , mechanical engineering , quantum mechanics
The cover shows the crystal structure of monazite‐type LnPO 4 plotted on top of a scanning electron microscopy (SEM) picture of the surface of such a ceramic. These materials are investigated as potential nuclear waste forms by Ariadna Blanca‐Romero, Piotr M. Kowalski, George Beridze, Hartmut Schlenz, and Dirk Bosbach on page 1339 (DOI: 10.1002/jcc.23618 ). The DFT+ U method with PBEsol exchange correlation functional and the Hubbard U parameter derived ab initio , using the linear response approach, results in a superior description of the structure and formation enthalpies of these strongly correlated materials. The SEM image was taken by Yulia Arinicheva at IEK‐6, Forschungszentrum Jülich.