Derek S. Middlemiss
Derek S. Middlemiss
CodeClan Edinburgh
Verified email at codeclan.com - Homepage
TitleCited byYear
The performance of hybrid density functionals in solid state chemistry
F Corà, M Alfredsson, G Mallia, DS Middlemiss, WC Mackrodt, R Dovesi, ...
Principles and Applications of Density Functional Theory in Inorganic …, 2004
255*2004
Linking local environments and hyperfine shifts: A combined experimental and theoretical 31P and 7Li 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
992010
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
742012
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 Clément, FC Strobridge, CP Grey
Chemistry of Materials 25 (9), 1723-1734, 2013
682013
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
682009
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
632009
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
542012
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, 2009
472009
Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO 2 from DFT+ U
DA Tompsett, DS Middlemiss, MS Islam
Physical Review B 86 (20), 205126, 2012
462012
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 Sillanpää, P Seppälä
The Journal of Physical Chemistry A 112 (38), 9050-9067, 2008
452008
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
432010
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
412009
Identifying the Structure of the Intermediate, Li2/3CoPO4, Formed during Electrochemical Cycling of LiCoPO4
FC Strobridge, RJ Clément, M Leskes, DS Middlemiss, OJ Borkiewicz, ...
Chemistry of Materials 26 (21), 6193-6205, 2014
362014
Hybrid density functional theory study of vanadium monoxide
WC Mackrodt, DS Middlemiss, TG Owens
Physical Review B 69 (11), 115119, 2004
362004
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
352012
IR Near-Field Spectroscopy and Imaging of Single Li x FePO4 Microcrystals
IT Lucas, AS McLeod, JS Syzdek, DS Middlemiss, CP Grey, DN Basov, ...
Nano letters 15 (1), 1-7, 2014
342014
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
342014
New Insights into the Crystal and Electronic Structures of Li1+ x V1–x O2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations
F Pourpoint, X Hua, DS Middlemiss, P Adamson, D Wang, PG Bruce, ...
Chemistry of Materials 24 (15), 2880-2893, 2012
332012
Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O 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
292016
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
292011
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Articles 1–20