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W.D.S. Motherwell
Researcher at University of Cambridge
Publications - 14
Citations - 1578
W.D.S. Motherwell is an academic researcher from University of Cambridge. The author has contributed to research in topics: Crystal structure & Crystal structure prediction. The author has an hindex of 10, co-authored 14 publications receiving 1496 citations.
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Journal ArticleDOI
Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry.
Frank H. Allen,W.D.S. Motherwell +1 more
TL;DR: This review concentrates on applications that have been published since 1990 and covers a wide range of topics, including structure correlation, conformational analysis, hydrogen bonding and other intermolecular interactions, studies of crystal packing, extended structural motifs, crystal engineering and polymorphism, and crystal structure prediction.
Journal ArticleDOI
A test of crystal structure prediction of small organic molecules
Jos P. M. Lommerse,W.D.S. Motherwell,Herman L. Ammon,Jack D. Dunitz,Angelo Gavezzotti,D. W. M. Hofmann,Frank J. J. Leusen,Wijnand T. M. Mooij,Sarah L. Price,B. Schweizer,Martin U. Schmidt,B.P. van Eijck,P. Verwer,D.E. Williams +13 more
TL;DR: A collaborative workshop was held in May 1999 at the Cambridge Crystallographic Data Centre to test how well currently available methods of crystal structure prediction perform when given only the atomic connectivity for an organic compound.
Journal ArticleDOI
Crystal structure prediction of small organic molecules: a second blind test
W.D.S. Motherwell,Herman L. Ammon,Jack D. Dunitz,A. Dzyabchenko,P. Erk,Angelo Gavezzotti,D. W. M. Hofmann,Frank J. J. Leusen,Jos P. M. Lommerse,W.T.M. Mooij,Sarah L. Price,Harold A. Scheraga,Bernd Schweizer,Martin U. Schmidt,B.P. van Eijck,P. Verwer,D.E. Williams +16 more
TL;DR: A measure of the success and failure of current methodologies is given, using the methodology wherein a molecular model is used to construct theoretical crystal structures in given space groups.
Journal ArticleDOI
The assignment and validation of metal oxidation states in the Cambridge Structural Database
TL;DR: The new methodology has been used successfully to validate the +1, +2 and +3 oxidation states in 743 four-coordinate copper complexes in the CSD, for which atomic coordinates are available in ca 99% of structures using one or other method, and both succeed for >86% of structure.
Journal ArticleDOI
Visualization and characterization of non-covalent networks in molecular crystals: automated assignment of graph-set descriptors for asymmetric molecules.
TL;DR: A method of visualizing intermolecular networks (for example, hydrogen-bonded networks) in the crystalline state has been developed, based on the concept of link atoms, enabling the generation and investigation of extended networks.