Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Sam Motherwell"'
Autor:
Pidcock, Elna1 pidcock@ccdc.cam.ac.uk, Sam Motherwell, W. D.1
Publikováno v:
Acta Crystallographica: Section B (Wiley-Blackwell). Dec2004, Vol. 60 Issue 6, p725-733. 9p.
Autor:
Pidcock, Elna1 pidcock@ccdc.cam.ac.uk, Sam Motherwell, W. D.1
Publikováno v:
Acta Crystallographica: Section B (Wiley-Blackwell). Oct2004, Vol. 60 Issue 5, p539-546. 8p. 9 Diagrams, 2 Charts.
Autor:
Jacco van de Streek, Sam Motherwell
Publikováno v:
CrystEngComm. 9:55-64
In this paper we describe several new pieces of software that allow the Cambridge Structural Database (CSD) to be searched for solvated and unsolvated crystal structures. One program finds all pairs of solvated and unsolvated crystal structures of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::724f88b68c72558b75dcd36a26dacff7
https://doi.org/10.1039/b613332k
https://doi.org/10.1039/b613332k
Publikováno v:
CrystEngComm. 9:65-71
A database study of 34 770 accurate organic crystal structures reveals that the most important factor determining a higher frequency of hydrates is the sum of the average donor and acceptor counts for the functional groups. Different parameter forms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5036b0ee3ff8a4861407838e076597ef
https://doi.org/10.1039/b612529h
https://doi.org/10.1039/b612529h
Publikováno v:
International Journal of Pharmaceutics. 320:114-123
The crystal form adopted by the respiratory drug theophylline was modified using a crystal engineering strategy in order to search for a solid material with improved physical stability. Cocrystals, also referred to as crystalline molecular complexes,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5f2eb27a3d886e51a8b45e479460723
https://doi.org/10.1016/j.ijpharm.2006.04.018
https://doi.org/10.1016/j.ijpharm.2006.04.018
Autor:
William Jones, Arnaud Bonnet, W. D. Sam Motherwell, Graeme M. Day, Jonathan C. Burley, Jacco van de Streek
Publikováno v:
Crystal Growth & Design. 6:2301-2307
We report on the crystal structures of two polymorphs of scyllo-inositol. Crystallization of this inositol initially failed to yield a single crystal suitable for structure solution, so a computational prediction of the low-energy forms was performed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0280b32c5286d70fc7fbcf9d73ca1645
https://doi.org/10.1021/cg060179a
https://doi.org/10.1021/cg060179a
Publikováno v:
Crystal Growth & Design. 6:1985-1990
The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an international crystallographic conference. The surpr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa0f35a6050a23d1a85edf574cca2562
https://doi.org/10.1021/cg060313r
https://doi.org/10.1021/cg060313r
Autor:
Elna Pidcock and, W. D. Sam Motherwell
Publikováno v:
Crystal Growth & Design. 5:2322-2330
The Box Model of crystal packing has shown that unit cells with low external surface area for a given volume are more prevalent in the Cambridge Structural Database than structures with unit cells of a large surface area. However, high-surface-area c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7de917f4fe568f1d99565060b04a8c99
https://doi.org/10.1021/cg050099r
https://doi.org/10.1021/cg050099r
Publikováno v:
Crystal Growth & Design. 5:1437-1442
To investigate the merits of crystal structure prediction using ab initio computational techniques, we have used density functional (DFT) methods to investigate the relative stabilities of the four known crystalline phases of glycine and also a range
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c6f20c360cb041cfdfc791653d26315
https://doi.org/10.1021/cg0496235
https://doi.org/10.1021/cg0496235
Autor:
Lourdes Infantes, W. D. Sam Motherwell
Publikováno v:
Zeitschrift für Kristallographie - Crystalline Materials. 220:333-339
The probabilities of formation of intermolecular hydrogen bond interactions between chemical groups have been studied using new methodology to extract information from the Cambridge Structural Database (CSD). Data for 41052 crystal structures contain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a53660a8f3726272f30735aa2d66dd0c
https://doi.org/10.1524/zkri.220.4.333.61617
https://doi.org/10.1524/zkri.220.4.333.61617