The performance of hybrid density functionals in solid state chemistry N Kaltsoyannis, JE McGrady, F Corà, M Alfredsson, G Mallia, ...
Principles and Applications of Density Functional Theory in Inorganic …, 2004
334 * 2004 Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31 P and 7 Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates J Kim, DS Middlemiss, NA Chernova, BYX Zhu, C Masquelier, CP Grey
Journal of the American Chemical Society 132 (47), 16825-16840, 2010
175 2010 Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations RJ Clément, AJ Pell, DS Middlemiss, FC Strobridge, JK Miller, ...
Journal of the American Chemical Society 134 (41), 17178-17185, 2012
168 2012 Density functional theory-based bond pathway decompositions of hyperfine shifts: Equipping solid-state NMR to characterize atomic environments in paramagnetic materials DS Middlemiss, AJ Ilott, RJ Clement, FC Strobridge, CP Grey
Chemistry of Materials 25 (9), 1723-1734, 2013
138 2013 Direct evidence for high Na+ mobility and high voltage structural processes in P2-Na x [Li y Ni z Mn 1− y− z] O 2 (x, y, z≤ 1) cathodes from solid-state NMR and DFT calculations RJ Clément, J Xu, DS Middlemiss, J Alvarado, C Ma, YS Meng, CP Grey
Journal of Materials Chemistry A 5 (8), 4129-4143, 2017
134 2017 Density functional theory study of ferrihydrite and related Fe-oxyhydroxides N Pinney, JD Kubicki, DS Middlemiss, CP Grey, D Morgan
Chemistry of Materials 21 (24), 5727-5742, 2009
115 2009 Temperature-and pressure-induced proton transfer in the 1: 1 adduct formed between squaric acid and 4, 4′-bipyridine DMS Martins, DS Middlemiss, CR Pulham, CC Wilson, MT Weller, ...
Journal of the American Chemical Society 131 (11), 3884-3893, 2009
101 2009 Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17 O NMR and DFT Calculations ID Seymour, DS Middlemiss, DM Halat, NM Trease, AJ Pell, CP Grey
Journal of the American Chemical Society 138 (30), 9405-9408, 2016
99 2016 Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of DA Tompsett, DS Middlemiss, MS Islam
Physical Review B—Condensed Matter and Materials Physics 86 (20), 205126, 2012
91 2012 Investigation of surface structures by powder diffraction: A differential pair distribution function study on arsenate sorption on ferrihydrite R Harrington, DB Hausner, N Bhandari, DR Strongin, KW Chapman, ...
Inorganic Chemistry 49 (1), 325-330, 2010
82 2010 Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the β-NaMnO2 Na-Ion Battery Cathode: An NMR and First-Principles … RJ Clément, DS Middlemiss, ID Seymour, AJ Ilott, CP Grey
Chemistry of Materials 28 (22), 8228-8239, 2016
78 2016 IR Near-Field Spectroscopy and Imaging of Single Lix 4 Microcrystals IT Lucas, AS McLeod, JS Syzdek, DS Middlemiss, CP Grey, DN Basov, ...
Nano letters 15 (1), 1-7, 2015
74 2015 Identifying the Structure of the Intermediate, Li2/3 CoPO4 , Formed during Electrochemical Cycling of LiCoPO4 FC Strobridge, RJ Clément, M Leskes, DS Middlemiss, OJ Borkiewicz, ...
Chemistry of materials 26 (21), 6193-6205, 2014
71 2014 Structural Modulation in the High Capacity Battery Cathode Material LiFeBO3 Y Janssen, DS Middlemiss, SH Bo, CP Grey, PG Khalifah
Journal of the American Chemical Society 134 (30), 12516-12527, 2012
71 2012 Experimental and theoretical charge density study of polymorphic isonicotinamide− oxalic acid molecular complexes with strong O··· H··· N Hydrogen Bonds M Schmidtmann, LJ Farrugia, DS Middlemiss, MJ Gutmann, GJ McIntyre, ...
The Journal of Physical Chemistry A 113 (50), 13985-13997, 2009
68 2009 Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFe x Co 1− x PO 4 FC Strobridge, DS Middlemiss, AJ Pell, M Leskes, RJ Clément, ...
Journal of Materials Chemistry A 2 (30), 11948-11957, 2014
64 2014 A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu (II) complexes containing weakly coordinated anions LJ Farrugia, DS Middlemiss, R Sillanpaa, P Seppala
The Journal of Physical Chemistry A 112 (38), 9050-9067, 2008
58 2008 Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics F Blanc, DS Middlemiss, Z Gan, CP Grey
Journal of the American Chemical Society 133 (44), 17662-17672, 2011
57 2011 Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations … L Buannic, F Blanc, DS Middlemiss, CP Grey
Journal of the American Chemical Society 134 (35), 14483-14498, 2012
55 2012 Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases DS Middlemiss, F Blanc, CJ Pickard, CP Grey
Journal of Magnetic Resonance 204 (1), 1-10, 2010
55 2010 
Clare P. GreyYusuf Hamied Department of Chemistry, University of CambridgeE-mail megerősítve itt: cam.ac.uk
