Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
Queen Mary University of London : B - Materials
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Article title
A first principles prediction of the crystal structure of C6Br2ClFH2
Type
D - Journal article
Title of journal
CHEM PHYS LETT
Article number
-
Volume number
456
Issue number
1-3
First page of article
105
ISSN of journal
0009-2614
Year of publication
2008
URL
-
Number of additional authors
3
Additional information
In 1988, Maddox (Nature 335) famously stated that it was a “continuing scandal” that it remained impossible to predict the crystal structure of crystalline solids. 20 years later we were able to do just that using a completely ab initio derived intermolecular interaction potential. Our achievements have been used by other groups and by us for nucleation studies (the ideal application for methods such as this) and now for the study of MOF’s and methane hydrates. The techniques used in this paper lie at the heart of Misquitta’s present work on charge transfer and many-body polarization methods.
Interdisciplinary
-
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-
