Inside Cover, Volume 113, Issue 5
Article first published online: 28 JAN 2013
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: 14th International Density Functional Theory Conference
Volume 113, Issue 5, pages iii–iv, 5 March 2013
How to Cite
(2013), Inside Cover, Volume 113, Issue 5. Int. J. Quantum Chem., 113: iii–iv. doi: 10.1002/qua.24394
- Issue published online: 28 JAN 2013
- Article first published online: 28 JAN 2013
- Cited By
Born-Oppenheimer molecular dynamics in combination with density functional theory is used by Tzonka Mineva and colleagues on page 631 to study the order-disorder transitions of dilauroyl phosphatidylcholine (DLPC) isomers at different temperatures. Such transitions involve several interchanges between conformers in the glycero-ester backbone and alkyl chains. This dynamical behavior is related to molecular structural transformations like interatomic distance fluctuations with temperature. The molecular order-disorder process, quantified by the distance-fluctuation criterion, DB, is characterized by the two transitions indicated in the figure.