CDS Logo
 To Home 
CrystalWorks Server
 

Research Highlights by CDS Users

Research highlights provided by the user community were a feature of the EPSRC Chemical Database Service when it was supported by Daresbury Laboratory.

The user community provided articles about aspects of their research work. They illustrated how the community had benefited from use of the range of facilties provided by the Service. All articles were concise and pitched to be accessible to the non-specialist scientific reader.

Contributions were originally intended for the Annual Report to the EPSRC. Laterly they became a feature of the CDS Newsletters, which was published twice a year. Those making active use of the CDS in their research and believed it would help to share details with a wider public were invited to contact the Service for inclusion in the collection.
Click on the Article Title fields to access the full material with the list of Research Highlights below.

Author

Year

Article Title

Alan Armstrong
1999
Total Synthesis of Complex Natural Products
Gopinathan Sankar
1999
Design of new micro and mesoporous catalysts
Mark Mascal
1999
Organic Crystal Engineering
Nicholas Harrison
1999
The DLV system and the link to CDS coordinate data
Richard Strange
1999
Studies on the copper centres in nitrite reductase enzymes
Don Parkin
1999
Comparison of Beilstein CrossFire plus Reactions with ISIS Reaction Databases
Ben Davis
2000
Use of CDS databases by the Durham Biological Chemistry Group
Chick Wilson
2000
Studies of hydrogen atom torsion, migration and disorder by single crystal neutron diffraction
Fred Mosselmans
2000
Uranyl speciation in aqueous solutions
John Evans
2000
Inorganic Solid State Chemistry
Malcolm McMahon
2000
The weirdest known structure of any element
John Brown
2000
Design and delineation in homogeneous catalysis
Richard Compton
2001
High Temperature Electrochemistry and the DETHERM Database
Bill Clegg
2001
Synchrotron chemical crystallography
John Charnock
2001
XANES fingerprinting of iodine species in nuclear waste
Manolis Pantos
2001
SR-XRD, Cultural Heritage and the CDS database
Martin Davy
2001
Use of the CDS database service by the UCL Internal Combustion Engines Group
Philip Mountford
2001
Organometallic and Coordination Chemistry: synthesis, structures and reactivity
Bob McMeeking & Dave Fletcher
2003-4
The CrystalWeb Database Interface
Barry Searle
2002-3
The DL Visualize interface to CDS
Alistair Lennie
2002-3
Gold and mercury: structures of heavy metal-sulfur complexes in aqueous solution
Lee Cronin
2002-3
Inorganic Supramolecular Chemistry and Self Assembly
Mark Moloney
2002-3
Direct Synthetic Routes to Nitrogen Heterocycles
Paul Attfield & Tony Williams
2002-3
Neutron Diffraction Studies on Manganese Oxide Perovskites
Alex Hannon
2003-4
Studies of the Structure of Glasses and Disordered Crystals
Richard Ibberson & Matthew Rosseinsky
2003-4
Design of new microwave dielectric ceramics from complex oxide and perovskites
Malcom Halcrow
2003-4
Jahn-Teller Disorder in Crystalline Transition Metal Compounds
Amparo Galindo
2003-4
The CDS implementation of the DETHERM Thermophysical Database in the Imperial Chemical Engineering Department
Alistair Lennie, Chiu Tang & Steve Thompson
2003-4
X-ray diffraction studies of hydrous carbonates
Marcel Jaspars
2003-4
The use of Specinfo to dereplicate known compounds by Carbon 13 NMR spectra
Bob McMeeking & Dave Fletcher
2004-5
Links between the CrystalWeb & ICSD-WWW database interfaces
Steve Archibald
2004-5
Configurations and relative control of constrained macrocycles
Bruno Linclau
2004-5
The use of polymer supported isoureas for the O-alkylation of carboxylic acids
Sameer Velankar, et al.
2004-5
E-MSD: an integrated data resourse for bioinformatics
Steve Collins, et al.
2004-5
Thermal-motion-induced scattering from Zinc Oxide
Kal Karim
2005-6
Rational Design of Molecularly Imprinted Polymers
Rob Deeth
2005-6
Modelling for Coordination Complexes: Structure - Guided Force Field Design
Nora de Leeuw & Jeremy Rabone
2005-6
Computer Simulations of defect and Impurities in natural Apatite Materials
John Jones, Leo Lue, Alberto Saiani & Gordon Tiddy
2005-6
Density measurements through Phase Transitions of di-hexadecanoyl-phosphatidylcholine
Marina Koudriachova & Nicholas Harrison
2005-6
New anode materials for Li-rechargeable Batteries
Nicholas Lawrence, Alan McGown & Sylvie Ducki
2005-6
The synthesis of indanones related to combretastatin A-4via microwave-assisted Nazarov cyclization of chalcones
Martin Wills
2005-6
A New Class of Asymmetric Ketone Hydrogenation Catalysts
Jeremy Robertson
2006-7
The Oxidative Spirocyclisation of 2-(w-Hydroxyalkylfurans) as a Key Step in Natural Product Synthesis
Jonathan Rourke
2006-7
Organometallic Chemistry: Synthesis, Structure and Reactivity
Stephen Hillier
2006-7
Motorways and the Mineralogy of Chromium Contaminated Land
Jonathan Yates & Chris Pickard
2008
Investigating Crystal Structure with Solid-State NMR and First-Principles Calculation
Dave Pickup & Bob Newport
2009
Understanding the Structure and Properties of Amorphous Biomaterials
Jason Love
2009
Dioxygen Reduction Catalyzed by Dicobalt Pacman Complexes
Judy Hart, Fred Claeyssens, Neil Allan & Paul May
2010
Crystal Structure Prediction of Carbon Nitrides and Phosphides
Georgina Rosair, Ramanan Rajeev, et al.
2010
Na/Cu(I-II) heterometallic cages interconnected by unusual linear 2-coordinate OCN-Cu(I)-NCO links


The following section includes a number of stale links - replacement links are being investigated

Additional material was produced by CDS staff relating to the Service appeared in Frontiers. Frontiers was the Annual Report of the STFC's Computational Science and Engineering Department (CSED now the SCD). The CDS operated from within the CSED. The full collection of Frontiers was available in print version and online

A composite article, Studies on Manganese Oxide Perovskites in Conjunction with the CDS, derived from contributions by Bob McMeeking & Dave Fletcher and Paul Attfield & Tony Williams has also been produced and appeared in Frontiers 2004.

A further CDS article, Exploring Inorganic Structures with CrystalWeb, appeared in Frontiers 2005 and Recent developments in CDS appeared in Frontiers 2009. There are two articles in Frontiers 2010. Chemical Database Service and Progress with Software Engineering and Recent Developments for the CDS CrystalWeb System. The article, Developments in the Chemical Data Service appeared in the 2011 Report.


Research Highlights
STFC Link
   
Send queries and comments to
the Server is operated at Daresbury by the SCD
Homepage
      modified Dec 22, 2022