Inside Cover, Volume 114, Issue 16
Article first published online: 2 JUL 2014
Copyright © 2014 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: VIIIth Congress of the International Society for Theoretical Chemical Physics
Volume 114, Issue 16, pages iii–iv, August 15, 2014
How to Cite
(2014), Inside Cover, Volume 114, Issue 16. Int. J. Quantum Chem., 114: iii–iv. doi: 10.1002/qua.24729
- Issue published online: 2 JUL 2014
- Article first published online: 2 JUL 2014
- Cited By
The cover shows the layered structure of the α-Li3BN2 in a 3 × 3 × 3 supercell. Li is shown in violet; B is shown in magenta; and N is shown in blue. When applied as an intercalation-based Li-ion battery cathode material with the cell reaction of 2 Li + LiBN2 Li3BN2, this allows for an unprecedentedly high theoretical energy density of 3247 Wh/kg (5919 Wh/L) at a cell voltage of 3.6 V (vs. Li/Li+), as predicted by density functional theory calculations. This and several other illustrative examples of rational materials design using quantum chemical and other theoretical/computational means are discussed in the perspective by Károly Németh on page 1031 (DOI: 10.1002/qua.24616).