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A Combined Solid-State 1h, 13c, 17o Nmr and Periodic Dft Study of Hyperfine Coupling Tensors in Paramagnetic Copper(Ii) Compounds

https://doi.org/10.2139/ssrn.4841531
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Exchange interaction in copper acetate monohydrate studied by nuclear quadrupole resonance
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Solid-State 1H, 13C, and 17O NMR Characterization of the Two Uncommon Polymorphs of Curcumin
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Paramagnetic 7Li NMR Shifts and Magnetic Properties of Divalent Transition Metal Silylamide Ate Complexes [LiM{N(SiMe3)2}3] (M2+ = Mn, Fe, Co)
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Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K
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Solid-State 17O NMR Studies of Sulfonate Jump Dynamics in Crystalline Sulfonic Acids: Insights into the Hydrogen Bonding Effect
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Proton Probability Distribution in the O···H···O Low-Barrier Hydrogen Bond: A Combined Solid-State NMR and Quantum Chemical Computational Study of Dibenzoylmethane and Curcumin
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Hyperfine Coupling Constants in Cu-Based Crystalline Compounds: Solid-State NMR Spectroscopy and First-Principles Calculations with Isolated-Cluster and Extended Periodic-Lattice Models
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Understanding Local Defects in Li-Ion Battery Electrodes through Combined DFT/NMR Studies: Application to LiVPO4F
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Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4
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Structure Determination and Refinement of Paramagnetic Materials by Solid-State NMR
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Solid-State NMR Study of Paramagnetic Bis(alaninato-κ2N,O)copper(II) and Bis(1-amino(cyclo)alkane-1-carboxylato-κ2N,O)copper(II) Complexes: Reflection of Stereoisomerism and Molecular Mobility in 13C and 2H Fast Magic Angle Spinning Spectra
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Solid state NMR studies of paramagnetic coordination complexes: A comparison of protons and deuterons in detection and decoupling
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Low-temperature NMR studies of a single crystal of trans-Cu(DL-ala)2.H2O
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A New Approach in 1D and 2D 13C High-Resolution Solid-State NMR Spectroscopy of Paramagnetic Organometallic Complexes by Very Fast Magic-Angle Spinning
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Solid-State NMR Fermi Contact and Dipolar Shifts in Organometallic Complexes and Metalloporphyrins
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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
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Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators
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Analysis of the 7Li NMR signals in the Monoclinic Li3Fe2(PO4)3 and Li3V2(PO4)3 Phases
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Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine
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A DFT-Based Analysis of the NMR Fermi Contact Shifts in Tavorite-like LiMPO4·OH and MPO4·H2O (M = Fe, Mn, V)
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Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach
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Implementation of a Density Functional Theory-Based Method for the Calculation of the Hyperfine A-tensor in Periodic Systems with the Use of Numerical and Slater Type Atomic Orbitals: Application to Paramagnetic Defects
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Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals
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Principles and applications of ENDOR spectroscopy for structure determination in solution and disordered matrices
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6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs
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High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal–organic frameworks, STAM-1 and HKUST-1
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Principles and applications of EPR spectroscopy in the chemical sciences
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The evolution of paramagnetic NMR as a tool in structural biology
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746. Magnetic studies with copper( II ) salts. Part I. Anomalous paramagnetism and δ-bonding in anhydrous and hydrated copper( II ) acetates
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ESR Study of an Interstitially Trapped Copper Ion in a Crystal of L-Alanine
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Ligand hyperfine interaction in Cu2+ complexes in amino acid crystals: L-alanine-d4 and α-glycine-d2
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Progress in C13 and H1 solid-state nuclear magnetic resonance for paramagnetic systems under very fast magic angle spinning
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EPR and ligand-ENDOR measurements of Cu ( i i ) in l -alanine single crystals
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Calculation of hyperfine splitting constants with Slater-type cusp basis by the symmetry adapted cluster-configuration interaction theory
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Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
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Indirect nuclear spin coupling between Cu++pair in copper acetate monohydrate
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Nuclear magnetic resonance of63Cu in dimeric cupric ions of copper acetate monohydrate
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Anomalous paramagnetism of copper acetate
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Nuclear Magnetic Resonance Shift in Metals
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Occupation switching of d orbitals in vanadium dioxide probed via hyperfine interactions
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Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations
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All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
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A new type of copper complex as found in the crystal structure of cupric acetate, Cu2(CH3COO)4.2H2O
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The crystal structure of the copper complex of L -alanine
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Neutron diffraction refinement of the crystal structure of potassium copper chloride dihydrate, K2CuCl4.2H2O
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Dinuclear copper(II) acetate monohydrate: a redetermination of the structure by neutron-diffraction analysis
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Oxygen-17 NMR spectroscopy of water molecules in solid hydrates
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Nuclear Magnetic Resonance Studies of K2CuCl4·2H2O
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Proton Magnetic Resonance of Single Crystals of Copper Acetate Monohydrate
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Simulation of NMR Fermi contact shifts for Lithium battery materials: the need of an efficient hybrid functional approach
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