The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach.
We have developed a new technique, which is complementary to other procedures, that will have wide applicability for generating new feasible framework structures with defined microporous architectures from the knowledge of only the unit cell dimensions, constituent elements and by defining forbidden regions within the unit cell.
Woodley
Scott M
SM
Davy-Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, UKW1S 4BS. smw@ri.ac.uk
Catlow
C Richard A
CR
Battle
Peter D
PD
Gale
Julian D
JD
D000465:Algorithms; D003461:Crystallography; D008957:Models, Genetic; D008958:Models, Molecular; D017641:Zeolites / Q000737:chemistry
D017641:Zeolites