List of works - Derek S Middlemiss

(2)H and (27)Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite

scientific article

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

scientific article published on 29 August 2008

A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.

scientific article published in May 2009

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

scientific article published in August 2007

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

article by Fiona C. Strobridge et al published 2014 in Journal of Materials Chemistry A

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via (17)O NMR and DFT Calculations.

scientific article

Complementarity of Experimental and Theoretical Nuclear Magnetic Resonance Spectroscopic Studies for the Study of Candidate ITSOFC Electrolytes

scholarly article published 2009

Defects in Doped LaGaO3Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics

article by Frédéric Blanc et al published 9 November 2011 in Journal of the American Chemical Society

Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides

article by Nathan Pinney et al published 22 December 2009 in Chemistry of Materials

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials

article by Derek S Middlemiss et al published 23 April 2013 in Chemistry of Materials

Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds

scientific article published in December 2009

First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)₆] Prussian blue analogue

scientific article published in April 2014

Hybrid functional study of the magnetism and electronic structure of a novel coordination polymer: [Cu(HF2)(pyz)2]BF4

Identifying the Structure of the Intermediate, Li2/3CoPO4, Formed during Electrochemical Cycling of LiCoPO4

scientific article published on 9 October 2014

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 Density Functional Theory Approach

article by Raphaële J. Clément et al published November 2016 in Chemistry of Materials

Investigation of Surface Structures by Powder Diffraction: A Differential Pair Distribution Function Study on Arsenate Sorption on Ferrihydrite

scientific article published on 01 January 2010

Joint Experimental and Computational (17)O and (1)H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics

scientific article

Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5

article by Rıza Dervişoğlu et al published 14 February 2014 in Physical Chemistry Chemical Physics

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

article

Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2

article by Ieuan D. Seymour et al published 13 August 2015 in Chemistry of Materials

New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations

article by Frédérique Pourpoint et al published 18 July 2012 in Chemistry of Materials

Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility

article

Probing Oxide-Ion Mobility in the Mixed Ionic-Electronic Conductor La2NiO4+δ by Solid-State (17)O MAS NMR Spectroscopy

scientific article published on 19 August 2016

Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives

Solid-state NMR calculations for metal oxides and gallates: shielding and quadrupolar parameters for perovskites and related phases

scientific article

Spin crossover in theCsFeII[CrIII(CN)6]Prussian blue analog: Phonons and thermodynamics from hybrid functionals

article by Derek S Middlemiss et al published 12 May 2010 in Physical Review B

Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations

scientific article published on 4 October 2012

Structural modulation in the high capacity battery cathode material LiFeBO3.

scientific article

Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150 K; a theoretical and single-crystal X-ray diffraction study

scientific article published on 16 March 2007

Synthesis, structure and spectroscopic properties of a new class of polymerisable nickel dithiolenes

scholarly article by Simon Dalgleish et al published 2009 in Journal of Materials Chemistry

Temperature- and pressure-induced proton transfer in the 1:1 adduct formed between squaric acid and 4,4'-bipyridine

scientific article published in March 2009

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

article

The application of cluster analysis to identify conformational preferences in enones and enimines from crystal structural data

scientific article

Thermal phase transformations in LaGaO3 and LaAlO3 perovskites: An experimental and computational solid-state NMR study

article by Frédéric Blanc et al published April 2012 in Solid State Nuclear Magnetic Resonance

List of works by Derek S Middlemiss

(2)H and (27)Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite

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

A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via (17)O NMR and DFT Calculations.

Complementarity of Experimental and Theoretical Nuclear Magnetic Resonance Spectroscopic Studies for the Study of Candidate ITSOFC Electrolytes

Defects in Doped LaGaO3Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics

Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials

Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds

First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)₆] Prussian blue analogue

Hybrid functional study of the magnetism and electronic structure of a novel coordination polymer: [Cu(HF2)(pyz)2]BF4

Identifying the Structure of the Intermediate, Li2/3CoPO4, Formed during Electrochemical Cycling of LiCoPO4

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 Density Functional Theory Approach

Investigation of Surface Structures by Powder Diffraction: A Differential Pair Distribution Function Study on Arsenate Sorption on Ferrihydrite

Joint Experimental and Computational (17)O and (1)H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics

Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5

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

Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2

New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations

Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility

Probing Oxide-Ion Mobility in the Mixed Ionic-Electronic Conductor La2NiO4+δ by Solid-State (17)O MAS NMR Spectroscopy

Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives

Solid-state NMR calculations for metal oxides and gallates: shielding and quadrupolar parameters for perovskites and related phases

Spin crossover in theCsFeII[CrIII(CN)6]Prussian blue analog: Phonons and thermodynamics from hybrid functionals

Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations

Structural modulation in the high capacity battery cathode material LiFeBO3.

Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150 K; a theoretical and single-crystal X-ray diffraction study

Synthesis, structure and spectroscopic properties of a new class of polymerisable nickel dithiolenes

Temperature- and pressure-induced proton transfer in the 1:1 adduct formed between squaric acid and 4,4'-bipyridine

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

The application of cluster analysis to identify conformational preferences in enones and enimines from crystal structural data

Thermal phase transformations in LaGaO3 and LaAlO3 perovskites: An experimental and computational solid-state NMR study