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Greg P Shields
Greg P Shields
Software Engineer, Cambridge Crystallographic Data Centre (CCDC)
Verified email at ccdc.cam.ac.uk
Title
Cited by
Cited by
Year
Mercury: visualization and analysis of crystal structures
CF Macrae, PR Edgington, P McCabe, E Pidcock, GP Shields, R Taylor, ...
Journal of applied crystallography 39 (3), 453-457, 2006
76552006
Mercury 4.0: from visualization to analysis, design and prediction
CF Macrae, I Sovago, SJ Cottrell, PTA Galek, P McCabe, E Pidcock, ...
Journal of applied crystallography 53 (1), 226-235, 2020
30032020
CIF applications. XV. enCIFer: a program for viewing, editing and visualizing CIFs
FH Allen, O Johnson, GP Shields, BR Smith, M Towler
Journal of applied crystallography 37 (2), 335-338, 2004
9622004
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
5762016
Systematic analysis of the probabilities of formation of bimolecular hydrogen-bonded ring motifs in organic crystal structures
FH Allen, WDS Motherwell, PR Raithby, GP Shields, R Taylor
New Journal of Chemistry 23 (1), 25-34, 1999
4001999
Visualization and characterization of non-covalent networks in molecular crystals: Automated assignment of graph-set descriptors for asymmetric molecules
WDS Motherwell, GP Shields, FH Allen
Acta Crystallographica Section B: Structural Science 55 (6), 1044-1056, 1999
1561999
The assignment and validation of metal oxidation states in the Cambridge Structural Database
GP Shields, PR Raithby, FH Allen, WDS Motherwell
Acta Crystallographica Section B: Structural Science 56 (3), 455-465, 2000
1492000
Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization
C Bilton, FH Allen, GP Shields, JAK Howard
Acta Crystallographica Section B: Structural Science 56 (5), 849-856, 2000
1082000
Synthesis and characterisation of new acetylide-functionalised oligothiophenes and their dinuclear platinum complexes
J Lewis, NJ Long, PR Raithby, GP Shields, WY Wong, M Younus
Journal of the Chemical Society, Dalton Transactions, 4283-4288, 1997
981997
Probabilities of formation of bimolecular cyclic hydrogen-bonded motifs in organic crystal structures: a systematic database analysis
FH Allen, GP Shields, R Taylor, PR Raithby
Chemical Communications, 1043-1044, 1998
731998
Automated assignment of graph-set descriptors for crystallographically symmetric molecules
WDS Motherwell, GP Shields, FH Allen
Acta Crystallographica Section B: Structural Science 56 (3), 466-473, 2000
692000
Structure correlation study of four-coordinate copper (I) and (II) complexes
PR Raithby, GP Shields, FH Allen, WDS Motherwell
Acta Crystallographica Section B: Structural Science 56 (3), 444-454, 2000
582000
Crystal engineering and chloro-methyl interchange—A CSD analysis
MR Edwards, W Jones, WDS Motherwell, GP Shields
Molecular Crystals and Liquid Crystals Science and Technology. Section A …, 2001
492001
J. Chem. Soc. Dalton Trans.
JE Davies, MC Klunduk, MJ Mays, PR Raithby, GP Shields, PK Tompkin
481997
Implications of molecular and materials structure for new technologies
JAK Howard, FH Allen, GP Shields
Springer Science & Business Media, 2012
402012
Carbonyl⋯ carbonyl interactions in first-row transition metal complexes
HA Sparkes, PR Raithby, E Clot, GP Shields, JA Chisholm, FH Allen
CrystEngComm 8 (7), 563-570, 2006
362006
Data mining of iron (II) and iron (III) bond-valence parameters, and their relevance for macromolecular crystallography
H Zheng, KM Langner, GP Shields, J Hou, M Kowiel, FH Allen, ...
Acta Crystallographica Section D: Structural Biology 73 (4), 316-325, 2017
352017
New light on the mechanism of the solid state [2+ 2] cycloaddition of alkenes: a database analysis
FH Allen, MF Mahon, PR Raithby, GP Shields, HA Sparkes
New Journal of Chemistry 29 (1), 182-187, 2005
352005
Deducing chemical structure from crystallographically determined atomic coordinates
IJ Bruno, GP Shields, R Taylor
Acta Crystallographica Section B: Structural Science 67 (4), 333-349, 2011
272011
Graph-set and packing analysis of hydrogen-bonded networks in polyamide structures in the Cambridge Structural Database
WDS Motherwell, GP Shields, FH Allen
Acta Crystallographica Section B: Structural Science 56 (5), 857-871, 2000
272000
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