Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Peter T. A. Galek"'
Autor:
Matthew Towler, Clare F. Macrae, Simon J. Cottrell, Elna Pidcock, Patrick McCabe, Greg P. Shields, Ioana Sovago, Peter A. Wood, Joanna S. Stevens, Peter T. A. Galek, Michael Platings
Publikováno v:
Journal of Applied Crystallography
An overview of Mercury 4.0, an analysis, design and prediction platform that acts as a hub for the entire Cambridge Structural Database software suite, is presented.
The program Mercury, developed at the Cambridge Crystallographic Data Centre, w
The program Mercury, developed at the Cambridge Crystallographic Data Centre, w
Autor:
Zéphyrin G. Yav, Frank H. Allen, Albert S. Lundemba, Peter T. A. Galek, Dikima D. Bibelayi, Colin R. Groom, Anthony M. Reilly, Juliette Pradon
Publikováno v:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 72:317-325
In recent years there has been considerable interest in chalcogen and hydrogen bonding involving Se atoms, but a general understanding of their nature and behaviour has yet to emerge. In the present work, the hydrogen-bonding ability and nature of Se
Publikováno v:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 69:379-388
Using the Cambridge Structural Database (CSD), it is shown that the acidic C-H donors of chloroform and dichloromethane, respectively, form hydrogen bonds with N, O, S, halides or carbon-bound halogens in 82% and 77% of structures in which such inter
Publikováno v:
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials. 69:281-287
It is well documented that the ethynyl group can act as a hydrogen-bond donor via its acidic C—H, and as a hydrogen-bond acceptor via the triple-bond π-density. Using the Cambridge Structural Database (CSD), it is shown that C—C[triple-bond]C—
Autor:
Peter A. Wood, Peter T. A. Galek, Colin R. Groom, Neil Feeder, Elna Pidcock, Tjelvar S. G. Olsson, Simon J. Cottrell, Jason C. Cole
Publikováno v:
CrystEngComm. 15:65-72
The specific crystalline form of a compound has a significant impact on its solid state properties. A key requirement for chemists developing crystalline materials is therefore to understand and evaluate the crystal form under investigation. We show
Publikováno v:
CrystEngComm. 14:2391-2403
We introduce a knowledge-based approach to the evaluation, analysis and prediction of the properties of a crystal form; described inclusively as Solid Form Informatics. This approach is exemplified using the recently published crystal structure of th
Autor:
Peter T. A. Galek
Publikováno v:
CrystEngComm. 13:841-849
A new method is presented to compare crystal packing based on moments of inertia tensors. The approach allows any two crystal structures to be compared irrespective of chemical connectivity. Moreover, the strictly real-space method offers significant
Publikováno v:
Acta Crystallographica Section B Structural Science. 65:68-85
The significance of hydrogen bonding and its variability in polymorphic crystal structures is explored using new automated structural analysis methods. The concept of a chemically equivalent hydrogen bond is defined, which may be identified in pairs
Publikováno v:
Acta Crystallographica Section B Structural Science. 64:504-514
A computer program has been developed to survey a set of crystal structures for hydrogen-bond motifs. Possible ring and chain motifs are generated automatically from a user-defined list of interacting molecular fragments and intermolecular interactio
Publikováno v:
Physical chemistry chemical physics : PCCP. 17(12)
In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules. We investig