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Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A reduced power selective adiabatic spin‐echo pulse sequence

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An Isotropic Chemical Shift-Chemical Shift Anisotropy Magic-Angle Slow-Spinning 2D NMR Experiment

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Two-Dimensional Sideband Separation in Magic-Angle-Spinning NMR

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Fast Broadband Inversion by Adiabatic Pulses

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The Return of the Frequency Sweep: Designing Adiabatic Pulses for Contemporary NMR

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The Performance of Hybrid Density Functionals in Solid State Chemistry

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Covalency Measurements via NMR in Lithium Metal Phosphates

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Phase separation in two-dimensional spectroscopy

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Spinning-sideband-free NMR spectra

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Sensitivity enhancement of NMR spectra of half-integer spin quadrupolar nuclei in solids using hyperbolic secant pulses

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Thermal stability of Fe–Mn binary olivine cathodes for Li rechargeable batteries

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inferred← citeshttps://doi.org/10.1021/jacs.0c07339openalex-snapshot

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

inferred← citeshttps://doi.org/10.1021/jacs.1c05234openalex-snapshot

Modes of Disorder in Poly(carbon monofluoride)

inferred← citeshttps://doi.org/10.1021/jacs.2c02927openalex-snapshot

17O NMR Spectroscopy in Lithium-Ion Battery Cathode Materials: Challenges and Interpretation

inferred← citeshttps://doi.org/10.1021/jacs.3c11427openalex-snapshot

Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3

inferred← citeshttps://doi.org/10.1021/jacs.6b03583openalex-snapshot

Modeling Ti/Ge Distribution in LiTi2–xGex(PO4)3 NASICON Series by 31P MAS NMR and First-Principles DFT Calculations

inferred← citeshttps://doi.org/10.1021/jacs.6b05747openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/jacs.6c01081openalex-snapshot

Structure and Dynamics of Paramagnetic Iron(II) Sites from the DFT-Assisted Solid-State NMR of Molecular and Surface Species

inferred← citeshttps://doi.org/10.1021/jacs.6c07045openalex-snapshot

A Statistical Mechanical Framework for Predicting Fermi Contact NMR Shifts

inferred← citeshttps://doi.org/10.1021/jacs.9b04674openalex-snapshot

When Do Anisotropic Magnetic Susceptibilities Lead to Large NMR Shifts? Exploring Particle Shape Effects in the Battery Electrode Material LiFePO4

inferred← citeshttps://doi.org/10.1021/jp513032ropenalex-snapshot

Mechanism of the Delithiation/Lithiation Process in LiFe0.4Mn0.6PO4: in Situ and ex Situ Investigations on Long-Range and Local Structures

inferred← citeshttps://doi.org/10.1038/s41467-020-14838-4openalex-snapshot

Resolving Dirac electrons with broadband high-resolution NMR

inferred← citeshttps://doi.org/10.1038/s41467-023-42816-zopenalex-snapshot

Structural characterization of tin in toothpaste by dynamic nuclear polarization enhanced 119Sn solid-state NMR spectroscopy

inferred← citeshttps://doi.org/10.1038/s41560-023-01211-0openalex-snapshot

Delocalized electron holes on oxygen in a battery cathode

inferred← citeshttps://doi.org/10.1038/srep03452openalex-snapshot

Polymorphism and magnetic properties of Li2MSiO4 (M = Fe, Mn) cathode materials

inferred← citeshttps://doi.org/10.1039/9781788013291-00163openalex-snapshot

Solid-state NMR of Paramagnetic Proteins

inferred← citeshttps://doi.org/10.1039/9781788016483-00506openalex-snapshot

Very Fast MAS NMR >60 kHz for Structural Elucidation

inferred← citeshttps://doi.org/10.1039/9781837673179-00707openalex-snapshot

Application of Magnetic Resonance in Lithium- and Sodium-ion Batteries

inferred← citeshttps://doi.org/10.1039/9781839160097-00001openalex-snapshot

NMR Principles of Paramagnetic Materials

inferred← citeshttps://doi.org/10.1039/9781839160097-00106openalex-snapshot

Dealing with Quadrupolar Nuclei in Paramagnetic Systems

inferred← citeshttps://doi.org/10.1039/9781839160097-00211openalex-snapshot

NMR Studies on Polyanion-type Cathode Materials for LIBs/NIBs

inferred← citeshttps://doi.org/10.1039/c4dt00671bopenalex-snapshot

Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra

inferred← citeshttps://doi.org/10.1039/c4ta00934gopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1039/c5cp02331aopenalex-snapshot

Finite pulse effects in CPMG pulse trains on paramagnetic materials

inferred← citeshttps://doi.org/10.1039/c6cp06338aopenalex-snapshot

A systematic study of 25 Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materials

inferred← citeshttps://doi.org/10.1039/c6ta09601hopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1039/c8cp06507aopenalex-snapshot

Chemical exchange at the ferroelectric phase transition of lead germanate revealed by solid state 207 Pb nuclear magnetic resonance

inferred← citeshttps://doi.org/10.1039/c8ta00568kopenalex-snapshot

High-energy nanostructured Na 3 V 2 (PO 4 ) 2 O 1.6 F 1.4 cathodes for sodium-ion batteries and a new insight into their redox chemistry

inferred← citeshttps://doi.org/10.1039/d0ta00121jopenalex-snapshot

Evolution of lithium ordering with (de)-lithiation in β-LiVOPO 4 : insights through solid-state NMR and first principles DFT calculations

inferred← citeshttps://doi.org/10.1039/d1ra04110jopenalex-snapshot

Proton-detected fast-magic-angle spinning NMR of paramagnetic inorganic solids

inferred← citeshttps://doi.org/10.1039/d2sc01306aopenalex-snapshot

A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials

inferred← citeshttps://doi.org/10.1039/d4cp00281dopenalex-snapshot

Geometry and electronic structure of Yb( iii )[CH(SiMe 3 ) 2 ] 3 from EPR and solid-state NMR augmented by computations

inferred← citeshttps://doi.org/10.1039/d5ta01450fopenalex-snapshot

Structural complexity in a highly reversible “anion-redox” cathode

inferred← citeshttps://doi.org/10.1039/d6cc03525fopenalex-snapshot

Clarifying the local chemical environment induced by Ni-doping in high-voltage lithium cobalt oxides using solid-state NMR spectroscopy

inferred← citeshttps://doi.org/10.1039/d6cp03495kopenalex-snapshot

Scanning lanthanoid magnetic susceptibility tensors in solids using spy molecules via paramagnetic fast magic-angle spinning NMR spectroscopy

inferred← citeshttps://doi.org/10.1063/1.4795001openalex-snapshot

Frequency-stepped acquisition in nuclear magnetic resonance spectroscopy under magic angle spinning

inferred← citeshttps://doi.org/10.1063/1.4983220openalex-snapshot

Low-power broadband solid-state MAS NMR of 14N

inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp1904071openalex-snapshot

Density functional theory and electrochemistry studies on LiFexMn1−xPO4 solid solutions

inferred← citeshttps://doi.org/10.1063/5.0332260openalex-snapshot

Crystallite shape and packing of paramagnetic microcrystalline powders from the measurement and calculation of bulk magnetic susceptibility shifts in solid-state NMR

inferred← citeshttps://doi.org/10.1103/physrevb.95.054412openalex-snapshot

DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

inferred← citeshttps://doi.org/10.1103/physrevresearch.4.033133openalex-snapshot

Detection of Weyl fermions and the metal to Weyl-semimetal phase transition in WTe2 via broadband high resolution NMR

inferred← citeshttps://doi.org/10.1107/s2053229616015606openalex-snapshot

Solid-state NMR and short-range order in crystalline oxides and silicates: a new tool in paramagnetic resonances

inferred← citeshttps://doi.org/10.1126/sciadv.add5503openalex-snapshot

Deconvolution of metal apportionment in bulk metal-organic frameworks

inferred← citeshttps://doi.org/10.1146/annurev-matsci-091019-011049openalex-snapshot

Recent Advances in Solid-State Nuclear Magnetic Resonance Techniques for Materials Research

inferred← citeshttps://doi.org/10.1149/2.0201514jesopenalex-snapshot

Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode Materials

inferred← citeshttps://doi.org/10.1149/2.060406jesopenalex-snapshot

Characterization of Bulk and Surface Chemical States on Electrochemically Cycled LiFePO4: A Solid State NMR Study

inferred← citeshttps://doi.org/10.1149/2.1311906jesopenalex-snapshot

Electrochemical Lithium Extraction and Insertion Process of Sol-Gel Synthesized LiMnPO4via Two-Phase Mechanism

inferred← citeshttps://doi.org/10.1179/1743284715y.0000000083openalex-snapshot

An overview of first-principles calculations of NMR parameters for paramagnetic materials

inferred← citeshttps://doi.org/10.1186/s13321-016-0129-3openalex-snapshot

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

inferred← citeshttps://doi.org/10.20964/2017.04.43openalex-snapshot

Magnetic Activation of a LiFePO4@C Composite Cathode Material

inferred← citeshttps://doi.org/10.2138/am-2017-6176openalex-snapshot

Toward the wider application of 29Si NMR spectroscopy to paramagnetic transition metal silicate minerals: Copper(II) silicates

inferred← citeshttps://doi.org/10.2138/am-2018-6370openalex-snapshot

Toward the wider application of 29Si NMR spectroscopy to paramagnetic transition metal silicate minerals and glasses: Fe(II), Co(II), and Ni(II) silicates

inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-ksfb4openalex-snapshot

Electronic structure of Yb(III)[CH(SiMe3)2]3 from magnetic resonance spectroscopies

inferred← citeshttps://doi.org/10.26434/chemrxiv.14188895openalex-snapshot

Proton-Detected Solid-State NMR Spectroscopy of Spin-1/2 Nuclei with Large Chemical Shift Anisotropy

inferred← citeshttps://doi.org/10.3390/solids3020017openalex-snapshot

Composites of (C4F)n and (CF)n Synthesized by Uncatalyzed Fluorination of Graphite

inferred← citeshttps://doi.org/10.48550/arxiv.1909.11439openalex-snapshot

Direct observation of Dirac states in Bi2Te3 nanoplatelets by 125Te NMR

inferred← citeshttps://doi.org/10.70675/04038710ze485z4882za7a2z17944a341321openalex-snapshot

Development and application of new NMR methods for paramagnetic inorganic materials

inferred← citeshttps://doi.org/10.70675/5aa80016z36a4z418cza4eez5d112b8b8360openalex-snapshot

Characterization of low-concentrated molecules in complex energy matrices by hyperpolarized NMR using Dynamic Nuclear Polarization and dissolution Dynamic Nuclear Polarization

inferred← citeshttps://doi.org/10.70675/edb0990bz773ez4451za961z75137cebe1ccopenalex-snapshot

Solid State NMR studies of functional oxides

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