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

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

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Search for nuclear magnetic resonance evidence of spin accumulation

Double-resonant x-ray and microwave absorption: Atomic spectroscopy of precessional orbital and spin dynamics

Nuclear Spin Relaxation Parameters of MRI Contrast Agents – Insight from Quantum Mechanical Calculations

Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations

Theoretical investigations of magnetic properties of MRI contrast agents and carbon nanostructures

Solid-state NMR of a paramagnetic DIAD-Fe-II catalyst: Sensitivity, resolution enhancement, and structure-based assignments

Hyperfine interactions in aqueous solution of Cr3+: an ab initio molecular dynamics study

Nuclear Magnetic Resonance Chemical Shifts from Hybrid DFT QM/MM Calculations

Multiexponential Electronic Spin Relaxation and Redfield's Limit in Gd(III) Complexes in Solution: Consequences for 17O/1H NMR and EPR Simultaneous Analysis

Molecular dynamics simulations of MRI-relevant GdIII chelates: direct access to outer-sphere relaxivity