Incomplete and growing list of papers reporting NMR, EPR and Mössbauer experiments and calculations

The following list of papers has been collected over the years. Here you can find NMR/EPR/Mössbauer results, both experimental and calculated. This list focusses mostly on inorganic, solid state, compounds. The main purpose is to provide a database of NMR/EPR/Mössbauer parameters to establish, for instance, NMR reference values.

The DOIs have been extracted from the PDF files using a shell script. Some entry might be incorrect.

You are very welcome to contribute fixes or add new entries with your papers!

¹H

10.1002/anie.201406320: Characterization of a Multicomponent Lithium Lithiate from a Combined X‐Ray Diffraction, NMR Spectroscopy, and Computational Approach
10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/ejic.201402561: Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1016/j.clay.2018.12.013: First principles study of structural properties and electric field gradients in kaolinite
10.1016/j.cplett.2014.05.015: Clarification of isomeric structures and the effect of intermolecular interactions in blue-emitting aluminum complex Alq3 using first-principles 27Al NMR calculations
10.1016/j.cplett.2019.136855: Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2017.11.002: Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.5b00429: Zero Thermal Expansion in ZrMgMo₃O₁₂: NMR Crystallography Reveals Origins of Thermoelastic Properties
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.5b00569: Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage
10.1021/acs.inorgchem.7b02105: (Oxo)(Fluoro)–Aluminates in KF–Al₂O₃ System: Thermal Stability and Structural Correlation
10.1021/acs.inorgchem.7b02868: Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpca.8b04369: Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.5b11428: Benchmark Theoretical and Experimental Study on ¹⁵N NMR Shifts of Oxidatively Damaged Guanine
10.1021/acs.jpcb.6b02747: Selenium Chain Length Distribution in Ge_xSe_100–x Glasses: Insights from ⁷⁷Se NMR Spectroscopy and Quantum Chemical Calculations
10.1021/acs.jpcb.6b05755: ¹⁷O NMR Investigation of Water Structure and Dynamics
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/acs.jpcc.5b01616: Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations
10.1021/acs.jpcc.5b02423: Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.6b10735: Intermolecular Forces between Nanolayers of Crystalline Calcium-Silicate-Hydrates in Aqueous Medium
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/acs.jpcc.7b03824: Hydrogen Bond Networks in Cs₂(HSO₄)(H₂PO₄) As Studied by Solid-State NMR
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.jpcc.8b06162: Structural Studies of NaPO₃–AlF₃ Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy
10.1021/acs.jpcc.8b06891: Identification of Distinct Framework Aluminum Sites in Zeolite ZSM-23: A Combined Computational and Experimental ²⁷Al NMR Study
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1021/jacs.5b00280: Characterization of the Dynamics in the Protonic Conductor CsH₂PO₄ by ¹⁷O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
10.1021/jacs.7b04930: Cation Dynamics in Mixed-Cation (MA)_x(FA)_1–xPbI₃ Hybrid Perovskites from Solid-State NMR
10.1021/jacs.7b05432: Hidden Oceans? Unraveling the Structure of Hydrous Defects in the Earth’s Deep Interior
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp4120833: NMR Chemical Shifts of¹¹B in Metal Borohydrides from First-Principle Calculations
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1021/jp5095933: Understanding of ³³S NMR Shielding in Inorganic Sulfides and Sulfates
10.1021/jp512971a: Structural Characterization of Mg-Stabilized Amorphous Calcium Carbonate by Mg-25 Solid-State NMR Spectroscopy
10.1038/nature16484: A lithium–oxygen battery based on lithium superoxide
10.1039/b911448n: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/C4CE00313F: A combined experimental-computational study of benzoxaborole crystal structures
10.1039/c4ce00345d: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(⁷⁷Se,³¹P) coupling in halogen-bonded PSe⋯I motifs
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CE00727A: Dynamics of water molecules and sodium ions in solid hydrates of nucleotides
10.1039/C4CP01486C: A combined⁷⁷Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/C4TA02987A: d-Glucopyranose-modified compound of Ruddlesden–Popper phases H₂CaTa₂O₇: characterization and intercalation with Ag
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1039/c8cc05193c: Pushing the limits of sensitivity and resolution for natural abundance ⁴³Ca NMR using ultra-high magnetic field (35.2 T)
10.1039/c8cs00321a: Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles
10.1107/S205322961601929X: Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using ²⁵Mg and ⁴³Ca solid-state NMR: a DFT study
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates
10.3390/molecules25040933: Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals
dx.doi.org/10.1021/ic402658d: Alkaline-Earth Metal Carboxylates Characterized by ⁴³Ca and ⁸⁷Sr Solid-State NMR: Impact of Metal-Amine Bonding
dx.doi.org/10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
dx.doi.org/10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
dx.doi.org/10.1021/jp405813a: Structure of NaYF₄ Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study
dx.doi.org/10.1021/jp503277m: Visibility of Al Surface Sites of γ-Alumina: A Combined Computational and Experimental Point of View
dx.doi.org/10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates

²H

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/ejic.201402561: Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1016/j.clay.2017.03.025: Structural and thermodynamic investigation of the hydration-dehydration process of Na+-Montmorillonite using DFT calculations
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2017.11.002: Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra
10.1016/j.ssnmr.2019.101638: 31P MAS NMR and DFT study of crystalline phosphate matrices
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.inorgchem.5b00569: Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage
10.1021/acs.inorgchem.5b02071: ¹¹B MAS NMR and First-Principles Study of the [OBO₃] Pyramids in Borates
10.1021/acs.inorgchem.5b02161: ¹¹B Solid-State NMR Interaction Tensors of Linear Two-Coordinate Boron: The Dimesitylborinium Cation
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jctc.1c00722: Accurate ⁵⁷Fe Mössbauer Parameters from General Gaussian Basis Sets
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpca.8b04369: Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.6b05755: ¹⁷O NMR Investigation of Water Structure and Dynamics
10.1021/acs.jpcc.5b06647: Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations
10.1021/acs.jpcc.5b11372: ¹³C Chemical Shift in Natural Gas Hydrates from First-Principles Solid-State NMR Calculations
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/acs.jpcc.7b03730: An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and ²⁹Si Isotropic Chemical Shift in Silica Zeolites
10.1021/acs.jpcc.7b03824: Hydrogen Bond Networks in Cs₂(HSO₄)(H₂PO₄) As Studied by Solid-State NMR
10.1021/acs.jpcc.7b05471: Scandium and Yttrium Environments in Aluminosilicate Glasses Unveiled by ⁴⁵Sc/⁸⁹Y NMR Spectroscopy and DFT Calculations: What Structural Factors Dictate the Chemical Shifts?
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.langmuir.5b03519: Characterization of Phosphate Species on Hydrated Anatase TiO₂ Surfaces
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/ic5007555: High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry
10.1021/jacs.5b00280: Characterization of the Dynamics in the Protonic Conductor CsH₂PO₄ by ¹⁷O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
10.1021/jacs.7b04930: Cation Dynamics in Mixed-Cation (MA)_x(FA)_1–xPbI₃ Hybrid Perovskites from Solid-State NMR
10.1021/jacs.7b05432: Hidden Oceans? Unraveling the Structure of Hydrous Defects in the Earth’s Deep Interior
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp407172z: Crystal Structure and Luminescent Properties of Eu³⁺-Doped A-La₂Si₂O₇ Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1021/jp503277m: Visibility of Al Surface Sites of γ-Alumina: A Combined Computational and Experimental Point of View
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol
10.1039/C4CE00313F: A combined experimental-computational study of benzoxaborole crystal structures
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CE00727A: Dynamics of water molecules and sodium ions in solid hydrates of nucleotides
10.1039/c4cp00937a: Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1039/c8cc05193c: Pushing the limits of sensitivity and resolution for natural abundance ⁴³Ca NMR using ultra-high magnetic field (35.2 T)
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates
10.3390/molecules25040933: Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

³H

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/jcc.10049: Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators
10.1002/jcc.24389: Analysis of the bond‐valence method for calculating ²⁹Si and ³¹P magnetic shielding in covalent network solids
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1016/j.ijhydene.2016.03.040: Solid-state NMR and thermodynamic investigations on LiBH4LiNH2 system
10.1016/j.jmr.2018.10.003: Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.susc.2016.09.001: Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.5b00429: Zero Thermal Expansion in ZrMgMo₃O₁₂: NMR Crystallography Reveals Origins of Thermoelastic Properties
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpcb.6b02747: Selenium Chain Length Distribution in Ge_xSe_100–x Glasses: Insights from ⁷⁷Se NMR Spectroscopy and Quantum Chemical Calculations
10.1021/acs.jpcc.5b01616: Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.5b11372: ¹³C Chemical Shift in Natural Gas Hydrates from First-Principles Solid-State NMR Calculations
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.7b08978: Short-Range Structure of TeO₂ Glass
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/acs.langmuir.5b03519: Characterization of Phosphate Species on Hydrated Anatase TiO₂ Surfaces
10.1021/ic402658d: Alkaline-Earth Metal Carboxylates Characterized by ⁴³Ca and ⁸⁷Sr Solid-State NMR: Impact of Metal-Amine Bonding
10.1021/ic500891j: Solid-State ²⁹Si NMR and Neutron-Diffraction Studies of Sr_0.7K_0.3SiO_2.85 Oxide Ion Conductors
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles
10.3390/molecules25040933: Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

⁶Li

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.chemmater.5b04208: Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.jpcc.5b06647: Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.6b00318: Solid-State NMR Investigations on the Structure and Dynamics of the Ionic Conductor Li_1+xAl_xTi_2–x(PO₄)₃ (0.0 ≤ x ≤ 1.0)
10.1021/cm504518q: Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO₄
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/jacs.6b07348: Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La₂NiO_4+δ by Solid-State ¹⁷O MAS NMR Spectroscopy
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1039/c5ra02505b: Evidence for changes on the lithium conduction dimensionality of Li_0.5−yNa_yLa_0.5Nb₂O₆ (0 ≤ y ≤ 0.5) perovskites

⁷Li

10.1002/anie.201406320: Characterization of a Multicomponent Lithium Lithiate from a Combined X‐Ray Diffraction, NMR Spectroscopy, and Computational Approach
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.ijhydene.2016.03.040: Solid-state NMR and thermodynamic investigations on LiBH4LiNH2 system
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.chemmater.5b04208: Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.chemmater.6b04914: Structure Prediction of Li–Sn and Li–Sb Intermetallics for Lithium-Ion Batteries Anodes
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.jpca.6b07286: Local Electronic Structure in γ-LiAlO₂ Studied by Single-Crystal ²⁷Al NMR and DFT Calculations
10.1021/acs.jpcb.6b00381: Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt
10.1021/acs.jpcc.5b06647: Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations
10.1021/acs.jpcc.6b00318: Solid-State NMR Investigations on the Structure and Dynamics of the Ionic Conductor Li_1+xAl_xTi_2–x(PO₄)₃ (0.0 ≤ x ≤ 1.0)
10.1021/cm504518q: Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO₄
10.1021/cm504633p: Structural Changes in Li₂CoPO₄F during Lithium-Ion Battery Reactions
10.1021/jacs.6b07348: Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La₂NiO_4+δ by Solid-State ¹⁷O MAS NMR Spectroscopy
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1039/c5ra02505b: Evidence for changes on the lithium conduction dimensionality of Li_0.5−yNa_yLa_0.5Nb₂O₆ (0 ≤ y ≤ 0.5) perovskites
10.1039/C6RA03339C: DFT simulations of⁷Li solid state NMR spectral parameters and Li⁺ion migration barriers in Li₂ZrO₃

⁹Be

10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength

¹⁰B

10.1002/crat.200800221: Growth of barium oxalate crystals in agar–agar gel and their characterization
10.1021/acs.inorgchem.5b00569: Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage
10.1021/acs.inorgchem.5b02161: ¹¹B Solid-State NMR Interaction Tensors of Linear Two-Coordinate Boron: The Dimesitylborinium Cation
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.6b00381: Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles

¹¹B

10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/ejic.201402561: Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
10.1016/j.cplett.2016.05.027: On the predictions of the 11B solid state NMR parameters
10.1016/j.cplett.2016.10.071: The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates
10.1016/j.cplett.2017.06.026: Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate
10.1016/j.cplett.2019.136855: Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
10.1016/j.ijhydene.2014.02.150: Structure of nanoconfined LiBH4 from first principles 11B NMR chemical shifts calculations
10.1016/j.ijhydene.2016.03.040: Solid-state NMR and thermodynamic investigations on LiBH4LiNH2 system
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.5b00569: Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage
10.1021/acs.inorgchem.5b02071: ¹¹B MAS NMR and First-Principles Study of the [OBO₃] Pyramids in Borates
10.1021/acs.inorgchem.5b02161: ¹¹B Solid-State NMR Interaction Tensors of Linear Two-Coordinate Boron: The Dimesitylborinium Cation
10.1021/acs.inorgchem.7b02868: Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jpca.2c06955: Determining Local Magnetic Susceptibility Tensors in Paramagnetic Lanthanide Crystalline Powders from Solid-State NMR Chemical Shift Anisotropies
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.6b07286: Local Electronic Structure in γ-LiAlO₂ Studied by Single-Crystal ²⁷Al NMR and DFT Calculations
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1021/jp4120833: NMR Chemical Shifts of¹¹B in Metal Borohydrides from First-Principle Calculations
10.1021/jp510021z: First-Principles Calculations and Analysis of²⁹Si Nuclear Magnetic Resonance Chemical Shifts in Silicon Oxycarbide Ceramics
10.1039/C4CE00313F: A combined experimental-computational study of benzoxaborole crystal structures
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1063/1.4751476: High resolution 11B NMR of magnesium diboride using cryogenic magic angle spinning
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics

¹³C

10.1002/anie.201406320: Characterization of a Multicomponent Lithium Lithiate from a Combined X‐Ray Diffraction, NMR Spectroscopy, and Computational Approach
10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/crat.200800221: Growth of barium oxalate crystals in agar–agar gel and their characterization
10.1002/ejic.201402561: Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1016/j.cplett.2014.05.015: Clarification of isomeric structures and the effect of intermolecular interactions in blue-emitting aluminum complex Alq3 using first-principles 27Al NMR calculations
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.jmr.2018.10.003: Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.5b00569: Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage
10.1021/acs.inorgchem.5b02071: ¹¹B MAS NMR and First-Principles Study of the [OBO₃] Pyramids in Borates
10.1021/acs.inorgchem.6b02360: Combining ²⁷Al Solid-State NMR and First-Principles Simulations To Explore Crystal Structure in Disordered Aluminum Oxynitride
10.1021/acs.inorgchem.7b02105: (Oxo)(Fluoro)–Aluminates in KF–Al₂O₃ System: Thermal Stability and Structural Correlation
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.2c06955: Determining Local Magnetic Susceptibility Tensors in Paramagnetic Lanthanide Crystalline Powders from Solid-State NMR Chemical Shift Anisotropies
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.5b11428: Benchmark Theoretical and Experimental Study on ¹⁵N NMR Shifts of Oxidatively Damaged Guanine
10.1021/acs.jpcb.6b02747: Selenium Chain Length Distribution in Ge_xSe_100–x Glasses: Insights from ⁷⁷Se NMR Spectroscopy and Quantum Chemical Calculations
10.1021/acs.jpcb.6b05755: ¹⁷O NMR Investigation of Water Structure and Dynamics
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/acs.jpcc.5b11372: ¹³C Chemical Shift in Natural Gas Hydrates from First-Principles Solid-State NMR Calculations
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/acs.jpcc.7b03824: Hydrogen Bond Networks in Cs₂(HSO₄)(H₂PO₄) As Studied by Solid-State NMR
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/acs.jpcc.8b05356: Microscopic Sources of Solid-State NMR Shielding in Titanate of Alkaline Earth Perovskite Metals
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1021/ic402658d: Alkaline-Earth Metal Carboxylates Characterized by ⁴³Ca and ⁸⁷Sr Solid-State NMR: Impact of Metal-Amine Bonding
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1021/ja406848s: Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1021/jacs.7b04930: Cation Dynamics in Mixed-Cation (MA)_x(FA)_1–xPbI₃ Hybrid Perovskites from Solid-State NMR
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1021/jp510021z: First-Principles Calculations and Analysis of²⁹Si Nuclear Magnetic Resonance Chemical Shifts in Silicon Oxycarbide Ceramics
10.1021/jp512971a: Structural Characterization of Mg-Stabilized Amorphous Calcium Carbonate by Mg-25 Solid-State NMR Spectroscopy
10.1039/b616821c: A solid-state 55Mn NMR spectroscopy and DFT investigation of manganese pentacarbonyl compounds
10.1039/b911448n: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/C4CE00313F: A combined experimental-computational study of benzoxaborole crystal structures
10.1039/c4ce00345d: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(⁷⁷Se,³¹P) coupling in halogen-bonded PSe⋯I motifs
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/C4TA02987A: d-Glucopyranose-modified compound of Ruddlesden–Popper phases H₂CaTa₂O₇: characterization and intercalation with Ag
10.1039/c5cp03348a: Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of ²⁰⁷Pb chemical-shift tensors using the bond-valence method
10.1039/c8cs00321a: Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles

¹⁴N

10.1002/mrc.5420: Predicting ⁵¹V nuclear magnetic resonance observables in molecular crystals
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1021/acs.inorgchem.7b02105: (Oxo)(Fluoro)–Aluminates in KF–Al₂O₃ System: Thermal Stability and Structural Correlation
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1021/jacs.7b04930: Cation Dynamics in Mixed-Cation (MA)_x(FA)_1–xPbI₃ Hybrid Perovskites from Solid-State NMR
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1039/b911448n: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol
10.1039/c8cs00321a: Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles

¹⁵N

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/jcc.25766: How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate
10.1002/mrc.5420: Predicting ⁵¹V nuclear magnetic resonance observables in molecular crystals
10.1016/j.ijhydene.2016.03.040: Solid-state NMR and thermodynamic investigations on LiBH4LiNH2 system
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.5b11428: Benchmark Theoretical and Experimental Study on ¹⁵N NMR Shifts of Oxidatively Damaged Guanine
10.1021/acs.jpcb.6b05755: ¹⁷O NMR Investigation of Water Structure and Dynamics
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1021/ja406848s: Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates

¹⁷O

10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1002/jcc.25766: How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate
10.1002/mrc.5420: Predicting ⁵¹V nuclear magnetic resonance observables in molecular crystals
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.clay.2017.03.025: Structural and thermodynamic investigation of the hydration-dehydration process of Na+-Montmorillonite using DFT calculations
10.1016/j.clay.2018.12.013: First principles study of structural properties and electric field gradients in kaolinite
10.1016/j.cplett.2017.06.026: Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate
10.1016/j.ijhydene.2014.02.150: Structure of nanoconfined LiBH4 from first principles 11B NMR chemical shifts calculations
10.1016/j.jmr.2010.01.004: Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.molstruc.2015.05.004: Structural analysis of zeolite beta through periodic ab initio simulations of XRD and ²⁹Si and ¹⁷O NMR spectra
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1016/j.ssnmr.2017.04.001: Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite
10.1016/j.susc.2016.09.001: Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.5b00429: Zero Thermal Expansion in ZrMgMo₃O₁₂: NMR Crystallography Reveals Origins of Thermoelastic Properties
10.1021/acs.chemmater.5b00800: Al- and Ga-Doped TiO₂, ZrO₂, and HfO₂: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.7b02105: (Oxo)(Fluoro)–Aluminates in KF–Al₂O₃ System: Thermal Stability and Structural Correlation
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpca.8b04369: Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.6b05755: ¹⁷O NMR Investigation of Water Structure and Dynamics
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/acs.jpcc.5b06647: Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.6b06962: Phase Composition and Disorder in La₂(Sn,Ti)₂O₇ Ceramics: New Insights from NMR Crystallography
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.jpcc.8b05356: Microscopic Sources of Solid-State NMR Shielding in Titanate of Alkaline Earth Perovskite Metals
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/acs.jpcc.8b06891: Identification of Distinct Framework Aluminum Sites in Zeolite ZSM-23: A Combined Computational and Experimental ²⁷Al NMR Study
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1021/ic5007555: High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry
10.1021/jacs.3c02070: The Structure of Boron Monoxide
10.1021/jacs.5b00280: Characterization of the Dynamics in the Protonic Conductor CsH₂PO₄ by ¹⁷O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
10.1021/jacs.6b07348: Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La₂NiO_4+δ by Solid-State ¹⁷O MAS NMR Spectroscopy
10.1021/jacs.9b09036: Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y₂(Sn,Ti)₂O₇
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp405813a: Structure of NaYF₄ Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR
10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1021/jp510021z: First-Principles Calculations and Analysis of²⁹Si Nuclear Magnetic Resonance Chemical Shifts in Silicon Oxycarbide Ceramics
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
10.1039/C3CP53642D: Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol
10.1039/C4CE00313F: A combined experimental-computational study of benzoxaborole crystal structures
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/c8cs00321a: Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?
10.1039/D4FD00075G: The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments
10.1063/1.1398095: Comparison of ab initio and density functional calculations of electric field gradients: The Fe57 nuclear quadrupole moment from Mössbauer data
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics

¹⁹F

10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1016/j.cplett.2016.10.071: The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.inorgchem.5b00396: Evaluation of⁹⁵Mo Nuclear Shielding and Chemical Shift of [Mo₆X₁₄]^2–Clusters in the Liquid Phase
10.1021/acs.inorgchem.5b02161: ¹¹B Solid-State NMR Interaction Tensors of Linear Two-Coordinate Boron: The Dimesitylborinium Cation
10.1021/acs.inorgchem.7b02105: (Oxo)(Fluoro)–Aluminates in KF–Al₂O₃ System: Thermal Stability and Structural Correlation
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.8b04369: Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/acs.jpcc.8b05356: Microscopic Sources of Solid-State NMR Shielding in Titanate of Alkaline Earth Perovskite Metals
10.1021/acs.jpcc.8b06162: Structural Studies of NaPO₃–AlF₃ Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy
10.1021/cm401598n: Local Environments of Dilute Activator Ions in the Solid-State Lighting Phosphor Y_3–xCe_xAl₅O₁₂
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp405813a: Structure of NaYF₄ Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study
10.1021/jp505616f: Solid Solutions CaF₂–YF₃ with Fluorite Structure Prepared on the Sol–Gel Route: Investigation by Multinuclear MAS NMR Spectroscopy
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR
10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates
10.1021/jp5095933: Understanding of ³³S NMR Shielding in Inorganic Sulfides and Sulfates
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/C4CE00313F: A combined experimental-computational study of benzoxaborole crystal structures
10.1039/c4ce00345d: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(⁷⁷Se,³¹P) coupling in halogen-bonded PSe⋯I motifs
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/C5DT04028K: Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction,¹⁹F and¹³⁹La solid state NMR and DFT calculations of the NMR parameters
10.1039/C6DT02454H: Structure determination of Ba₅AlF₁₃by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations
10.1107/S2053229616015023: ¹³C and¹⁹F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles

²²Na

10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy

²³Na

10.1002/chem.201504242: Stable Crystalline Forms of Na Polysulfides: Experiment versus Ab Initio Computational Prediction
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/zaac.201400194: The Zintl Phase Cs₇NaSi₈ – From NMR Signal Line Shape Analysis and Quantum Mechanical Calculations to Chemical Bonding
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.clay.2017.03.025: Structural and thermodynamic investigation of the hydration-dehydration process of Na+-Montmorillonite using DFT calculations
10.1016/j.cplett.2014.08.004: Computational interpretation of 23Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2015.04.003: Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.5b02071: ¹¹B MAS NMR and First-Principles Study of the [OBO₃] Pyramids in Borates
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/acs.jpca.8b04369: Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
10.1021/acs.jpcb.6b00381: Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.8b06162: Structural Studies of NaPO₃–AlF₃ Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/ic402306c: A ²³Na Magic Angle Spinning Nuclear Magnetic Resonance, XANES, and High-Temperature X-ray Diffraction Study of NaUO₃, Na₄UO₅, and Na₂U₂O₇
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1021/jp405813a: Structure of NaYF₄ Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1021/jp510021z: First-Principles Calculations and Analysis of²⁹Si Nuclear Magnetic Resonance Chemical Shifts in Silicon Oxycarbide Ceramics
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1039/b604520k: ²³Na multiple-quantum MAS NMR of the perovskites NaNbO₃and NaTaO₃
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C3CP53642D: Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CE00727A: Dynamics of water molecules and sodium ions in solid hydrates of nucleotides
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/c5ra02505b: Evidence for changes on the lithium conduction dimensionality of Li_0.5−yNa_yLa_0.5Nb₂O₆ (0 ≤ y ≤ 0.5) perovskites
10.1039/D4FD00075G: The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics

²⁵Mg

10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/jcc.25766: How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1021/acs.accounts.7b00153: Structural Characterization of Intermetallic Compounds by ²⁷Al Solid State NMR Spectroscopy
10.1021/acs.chemmater.5b00429: Zero Thermal Expansion in ZrMgMo₃O₁₂: NMR Crystallography Reveals Origins of Thermoelastic Properties
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/acs.jpcc.5b01616: Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/ic402658d: Alkaline-Earth Metal Carboxylates Characterized by ⁴³Ca and ⁸⁷Sr Solid-State NMR: Impact of Metal-Amine Bonding
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1021/jp512971a: Structural Characterization of Mg-Stabilized Amorphous Calcium Carbonate by Mg-25 Solid-State NMR Spectroscopy
10.1039/b911448n: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/c4dt03283g: Structural and luminescence studies of the new nitridomagnesoaluminate CaMg₂AlN₃
10.1107/S205322961601929X: Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using ²⁵Mg and ⁴³Ca solid-state NMR: a DFT study
10.1107/S2053229617000687: Ab initio crystal structure prediction of magnesium (poly)sulfides and calculation of their NMR parameters

²⁷Al

10.1002/chem.200700056: Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.clay.2017.03.025: Structural and thermodynamic investigation of the hydration-dehydration process of Na+-Montmorillonite using DFT calculations
10.1016/j.clay.2018.12.013: First principles study of structural properties and electric field gradients in kaolinite
10.1016/j.cplett.2014.05.015: Clarification of isomeric structures and the effect of intermolecular interactions in blue-emitting aluminum complex Alq3 using first-principles 27Al NMR calculations
10.1016/j.cplett.2017.06.026: Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate
10.1016/j.cplett.2019.136855: Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1016/j.ssnmr.2015.04.003: Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations
10.1016/j.ssnmr.2017.04.001: Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite
10.1021/acs.accounts.7b00153: Structural Characterization of Intermetallic Compounds by ²⁷Al Solid State NMR Spectroscopy
10.1021/acs.chemmater.5b00800: Al- and Ga-Doped TiO₂, ZrO₂, and HfO₂: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.5b02071: ¹¹B MAS NMR and First-Principles Study of the [OBO₃] Pyramids in Borates
10.1021/acs.inorgchem.6b02360: Combining ²⁷Al Solid-State NMR and First-Principles Simulations To Explore Crystal Structure in Disordered Aluminum Oxynitride
10.1021/acs.inorgchem.7b02105: (Oxo)(Fluoro)–Aluminates in KF–Al₂O₃ System: Thermal Stability and Structural Correlation
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.inorgchem.8b01034: Magic Angle Spinning NMR Study on Inversion Behavior and Vacancy Disorder in Alumina-Rich Spinel
10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/acs.jpca.6b07286: Local Electronic Structure in γ-LiAlO₂ Studied by Single-Crystal ²⁷Al NMR and DFT Calculations
10.1021/acs.jpca.9b06582: GIAO versus GIPAW: Comparison of Methods To Calculate ¹¹B NMR Shifts of Icosahedral Closo-Heteroboranes toward Boron-Rich Borides
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/acs.jpcc.5b01616: Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.6b00318: Solid-State NMR Investigations on the Structure and Dynamics of the Ionic Conductor Li_1+xAl_xTi_2–x(PO₄)₃ (0.0 ≤ x ≤ 1.0)
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/acs.jpcc.8b06162: Structural Studies of NaPO₃–AlF₃ Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy
10.1021/acs.jpcc.8b06891: Identification of Distinct Framework Aluminum Sites in Zeolite ZSM-23: A Combined Computational and Experimental ²⁷Al NMR Study
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/cm401598n: Local Environments of Dilute Activator Ions in the Solid-State Lighting Phosphor Y_3–xCe_xAl₅O₁₂
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp503277m: Visibility of Al Surface Sites of γ-Alumina: A Combined Computational and Experimental Point of View
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR
10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1021/jp512971a: Structural Characterization of Mg-Stabilized Amorphous Calcium Carbonate by Mg-25 Solid-State NMR Spectroscopy
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/c4dt03283g: Structural and luminescence studies of the new nitridomagnesoaluminate CaMg₂AlN₃
10.1039/C6DT02454H: Structure determination of Ba₅AlF₁₃by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations
10.1039/c8cs00321a: Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters
10.1039/D4FD00075G: The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics

²⁹Si

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/jcc.24389: Analysis of the bond‐valence method for calculating ²⁹Si and ³¹P magnetic shielding in covalent network solids
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1002/zaac.201400194: The Zintl Phase Cs₇NaSi₈ – From NMR Signal Line Shape Analysis and Quantum Mechanical Calculations to Chemical Bonding
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.clay.2017.03.025: Structural and thermodynamic investigation of the hydration-dehydration process of Na+-Montmorillonite using DFT calculations
10.1016/j.molstruc.2015.05.004: Structural analysis of zeolite beta through periodic ab initio simulations of XRD and ²⁹Si and ¹⁷O NMR spectra
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2017.04.001: Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite
10.1021/acs.accounts.7b00153: Structural Characterization of Intermetallic Compounds by ²⁷Al Solid State NMR Spectroscopy
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/acs.jpcc.5b02423: Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.5b11673: High Surface Area Mesoporous GaPO₄–SiO₂ Sol–Gel Glasses: Structural Investigation by Advanced Solid-State NMR
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.6b08052: A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts
10.1021/acs.jpcc.7b03730: An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and ²⁹Si Isotropic Chemical Shift in Silica Zeolites
10.1021/acs.jpcc.7b06094: Impact of Transition Metal Cations on the ²⁹Si NMR Signal in Metal Oxide Glasses: A DFT Case Study of Hafnia Silica Glass
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.jpcc.8b06891: Identification of Distinct Framework Aluminum Sites in Zeolite ZSM-23: A Combined Computational and Experimental ²⁷Al NMR Study
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/acs.langmuir.5b03519: Characterization of Phosphate Species on Hydrated Anatase TiO₂ Surfaces
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/ic500891j: Solid-State ²⁹Si NMR and Neutron-Diffraction Studies of Sr_0.7K_0.3SiO_2.85 Oxide Ion Conductors
10.1021/jacs.7b05432: Hidden Oceans? Unraveling the Structure of Hydrous Defects in the Earth’s Deep Interior
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp407172z: Crystal Structure and Luminescent Properties of Eu³⁺-Doped A-La₂Si₂O₇ Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis
10.1021/jp503277m: Visibility of Al Surface Sites of γ-Alumina: A Combined Computational and Experimental Point of View
10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1021/jp510021z: First-Principles Calculations and Analysis of²⁹Si Nuclear Magnetic Resonance Chemical Shifts in Silicon Oxycarbide Ceramics
10.1021/jp512971a: Structural Characterization of Mg-Stabilized Amorphous Calcium Carbonate by Mg-25 Solid-State NMR Spectroscopy
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CP53642D: Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/c5cp03348a: Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of ²⁰⁷Pb chemical-shift tensors using the bond-valence method
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics
10.2465/jmps.151104a: Cation distribution in Mg–Zn olivine solid solution: a <sup>29</sup>Si MAS NMR and first–principles calculation study

³¹P

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1002/jcc.24389: Analysis of the bond‐valence method for calculating ²⁹Si and ³¹P magnetic shielding in covalent network solids
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2017.05.003: 31P MAS NMR spectroscopy with 93Nb decoupling and DFT calculations: A structural characterization of defects in a niobium-phosphate phase
10.1016/j.ssnmr.2017.11.002: Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra
10.1016/j.ssnmr.2019.101638: 31P MAS NMR and DFT study of crystalline phosphate matrices
10.1016/j.susc.2016.09.001: Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations
10.1021/acs.chemmater.5b04208: Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpcb.5b11428: Benchmark Theoretical and Experimental Study on ¹⁵N NMR Shifts of Oxidatively Damaged Guanine
10.1021/acs.jpcc.5b11673: High Surface Area Mesoporous GaPO₄–SiO₂ Sol–Gel Glasses: Structural Investigation by Advanced Solid-State NMR
10.1021/acs.jpcc.6b00300: Microporous Aluminophosphate ULM-6: Synthesis, NMR Assignment, and Its Transformation to AlPO₄-14 Molecular Sieve
10.1021/acs.jpcc.6b00318: Solid-State NMR Investigations on the Structure and Dynamics of the Ionic Conductor Li_1+xAl_xTi_2–x(PO₄)₃ (0.0 ≤ x ≤ 1.0)
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/acs.jpcc.7b03730: An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and ²⁹Si Isotropic Chemical Shift in Silica Zeolites
10.1021/acs.jpcc.7b03824: Hydrogen Bond Networks in Cs₂(HSO₄)(H₂PO₄) As Studied by Solid-State NMR
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/acs.jpcc.7b09932: Effects of Extraframework Species on the Structure-Based Prediction of ³¹P Isotropic Chemical Shifts of Aluminophosphates
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/acs.jpcc.8b06162: Structural Studies of NaPO₃–AlF₃ Glasses by High-Resolution Double-Resonance Nuclear Magnetic Resonance Spectroscopy
10.1021/acs.jpcc.9b02634: Caveat on the Actual Robustness of Heteronuclear NMR Methods for Probing the Surface of γ-Alumina and Related Catalysts
10.1021/acs.langmuir.5b03519: Characterization of Phosphate Species on Hydrated Anatase TiO₂ Surfaces
10.1021/cm504518q: Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO₄
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1021/jacs.5b00280: Characterization of the Dynamics in the Protonic Conductor CsH₂PO₄ by ¹⁷O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CP54123A: Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes
10.1039/c4ce00345d: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(⁷⁷Se,³¹P) coupling in halogen-bonded PSe⋯I motifs
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CE00727A: Dynamics of water molecules and sodium ions in solid hydrates of nucleotides
10.1063/1.5075519: Local-structure effects on 31P NMR chemical shift tensors in solid state
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

³³S

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/ic500891j: Solid-State ²⁹Si NMR and Neutron-Diffraction Studies of Sr_0.7K_0.3SiO_2.85 Oxide Ion Conductors
10.1021/jp5095933: Understanding of ³³S NMR Shielding in Inorganic Sulfides and Sulfates
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1107/S2053229617000687: Ab initio crystal structure prediction of magnesium (poly)sulfides and calculation of their NMR parameters

³⁵Cl

10.1002/chem.200700056: Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations
10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1016/j.cplett.2017.06.026: Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.inorgchem.7b02868: Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts

³⁵Cl

10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy

³⁵Cl

10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates

³⁷Cl

10.1002/chem.200700056: Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations
10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.jpca.5b10848: NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/C4CE00544A: ³⁵Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates

³⁹K

10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

⁴³Ca

10.1002/ejic.201402561: Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
10.1002/jcc.24763: Calculations of solid‐state ⁴³Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2015.04.003: Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/ic402658d: Alkaline-Earth Metal Carboxylates Characterized by ⁴³Ca and ⁸⁷Sr Solid-State NMR: Impact of Metal-Amine Bonding
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp512971a: Structural Characterization of Mg-Stabilized Amorphous Calcium Carbonate by Mg-25 Solid-State NMR Spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1039/c8cc05193c: Pushing the limits of sensitivity and resolution for natural abundance ⁴³Ca NMR using ultra-high magnetic field (35.2 T)
10.1107/S205322961601929X: Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using ²⁵Mg and ⁴³Ca solid-state NMR: a DFT study
10.1111/jace.14845: Understanding the structural origin of crystalline phase transformations in nepheline (NaAlSiO₄)‐based glass‐ceramics
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates

⁴⁵Sc

10.1016/j.solidstatesciences.2015.11.002: A 45 Sc-NMR and DFT calculation study of crystalline scandium compounds
10.1021/acs.accounts.7b00153: Structural Characterization of Intermetallic Compounds by ²⁷Al Solid State NMR Spectroscopy
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.6b07286: Local Electronic Structure in γ-LiAlO₂ Studied by Single-Crystal ²⁷Al NMR and DFT Calculations
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

⁴⁷Ti

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy

⁴⁹Ti

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.6b06962: Phase Composition and Disorder in La₂(Sn,Ti)₂O₇ Ceramics: New Insights from NMR Crystallography
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3dtransition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

⁵¹V

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1002/mrc.5420: Predicting ⁵¹V nuclear magnetic resonance observables in molecular crystals
10.1016/j.ssnmr.2017.12.002: NMR interaction tensors of 51V and 207Pb in vanadinite, Pb5(VO4)3Cl, determined from DFT calculations and single-crystal NMR measurements, using only one general rotation axis
10.1021/acs.inorgchem.6b02360: Combining ²⁷Al Solid-State NMR and First-Principles Simulations To Explore Crystal Structure in Disordered Aluminum Oxynitride
10.1021/acs.jpcc.5b01616: Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations
10.1021/ic5022388: NMR Crystallography for Structural Characterization of Oxovanadium(V) Complexes: Deriving Coordination Geometry and Detecting Weakly Coordinated Ligands at Atomic Resolution in the Solid State
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

⁵³Cr

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

⁵⁵Mn

10.1021/acs.jpca.2c06955: Determining Local Magnetic Susceptibility Tensors in Paramagnetic Lanthanide Crystalline Powders from Solid-State NMR Chemical Shift Anisotropies
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR
10.1039/b616821c: A solid-state 55Mn NMR spectroscopy and DFT investigation of manganese pentacarbonyl compounds

⁵⁷Fe

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1002/cmr.a.10096: Calculations of chemical shieldings: Theory and applications
10.1021/acs.jctc.1c00722: Accurate ⁵⁷Fe Mössbauer Parameters from General Gaussian Basis Sets
10.1063/1.1398095: Comparison of ab initio and density functional calculations of electric field gradients: The Fe57 nuclear quadrupole moment from Mössbauer data
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

⁵⁹Co

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1039/b616821c: A solid-state 55Mn NMR spectroscopy and DFT investigation of manganese pentacarbonyl compounds

⁶⁰Co

10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy

⁶¹Ni

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei

⁶³Cu

10.1021/acs.accounts.7b00153: Structural Characterization of Intermetallic Compounds by ²⁷Al Solid State NMR Spectroscopy
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/cm504518q: Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO₄
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study

⁶⁵Cu

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1016/j.ssnmr.2017.04.001: Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite

⁶⁷Zn

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2017.04.001: Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpcc.5b01381: Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, ¹H, ¹³C, and ²⁵Mg Solid-State NMR Spectroscopy, and First-Principles Calculations
10.1021/ja406848s: Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1021/jp507644z: Investigating Relationships between the Crystal Structure and ³¹P Isotropic Chemical Shifts in Calcined Aluminophosphates
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

⁶⁹Ga

10.1016/j.jmr.2010.01.004: Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases
10.1021/acs.chemmater.5b00800: Al- and Ga-Doped TiO₂, ZrO₂, and HfO₂: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jpcc.5b02423: Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp407172z: Crystal Structure and Luminescent Properties of Eu³⁺-Doped A-La₂Si₂O₇ Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations

⁷¹Ga

10.1016/j.jmr.2010.01.004: Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1021/acs.accounts.7b00153: Structural Characterization of Intermetallic Compounds by ²⁷Al Solid State NMR Spectroscopy
10.1021/acs.chemmater.5b00800: Al- and Ga-Doped TiO₂, ZrO₂, and HfO₂: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jpcc.5b02423: Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
10.1021/acs.jpcc.5b11673: High Surface Area Mesoporous GaPO₄–SiO₂ Sol–Gel Glasses: Structural Investigation by Advanced Solid-State NMR
10.1021/acs.jpcc.9b02617: Preactive Site in Ziegler–Natta Catalysts
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp407172z: Crystal Structure and Luminescent Properties of Eu³⁺-Doped A-La₂Si₂O₇ Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

⁷³Ge

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.jpcb.6b02747: Selenium Chain Length Distribution in Ge_xSe_100–x Glasses: Insights from ⁷⁷Se NMR Spectroscopy and Quantum Chemical Calculations
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

⁷⁵As

10.1016/j.cplett.2017.06.026: Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

⁷⁷Se

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.inorgchem.7b02868: Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpcb.6b02747: Selenium Chain Length Distribution in Ge_xSe_100–x Glasses: Insights from ⁷⁷Se NMR Spectroscopy and Quantum Chemical Calculations
10.1021/acs.jpcc.5b02423: Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1039/c4ce00345d: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(⁷⁷Se,³¹P) coupling in halogen-bonded PSe⋯I motifs
10.1039/C4CP01486C: A combined⁷⁷Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

⁷⁹Br

10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpcc.5b06647: Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations
10.1021/acs.jpcc.7b03824: Hydrogen Bond Networks in Cs₂(HSO₄)(H₂PO₄) As Studied by Solid-State NMR
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1039/b911448n: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

⁸¹Br

10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1039/b911448n: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
10.1039/C4CE01749H: Density functional theory study of the magnetic shielding mechanism for¹¹B in pentaborate minerals: ulexite and probertite
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates

⁸⁷Rb

10.1002/zaac.201400194: The Zintl Phase Cs₇NaSi₈ – From NMR Signal Line Shape Analysis and Quantum Mechanical Calculations to Chemical Bonding
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpcc.6b11908: A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/jp512304e: Lithium Doping of MgAl₂O₄ and ZnAl₂O₄ Investigated by High-Resolution Solid State NMR
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

⁸⁷Sr

10.1002/chem.200700056: Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations
10.1002/ejic.201402561: Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpcb.8b05721: Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
10.1021/ic402658d: Alkaline-Earth Metal Carboxylates Characterized by ⁴³Ca and ⁸⁷Sr Solid-State NMR: Impact of Metal-Amine Bonding

⁸⁹Y

10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.inorgchem.6b02360: Combining ²⁷Al Solid-State NMR and First-Principles Simulations To Explore Crystal Structure in Disordered Aluminum Oxynitride
10.1021/acs.inorgchem.7b02617: Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpcc.6b06962: Phase Composition and Disorder in La₂(Sn,Ti)₂O₇ Ceramics: New Insights from NMR Crystallography
10.1021/acs.jpcc.7b05471: Scandium and Yttrium Environments in Aluminosilicate Glasses Unveiled by ⁴⁵Sc/⁸⁹Y NMR Spectroscopy and DFT Calculations: What Structural Factors Dictate the Chemical Shifts?
10.1021/acs.jpcc.7b10080: Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds
10.1021/cm401598n: Local Environments of Dilute Activator Ions in the Solid-State Lighting Phosphor Y_3–xCe_xAl₅O₁₂
10.1021/jacs.9b09036: Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y₂(Sn,Ti)₂O₇
10.1021/jp405813a: Structure of NaYF₄ Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study
10.1021/jp505616f: Solid Solutions CaF₂–YF₃ with Fluorite Structure Prepared on the Sol–Gel Route: Investigation by Multinuclear MAS NMR Spectroscopy
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR
10.1039/C4CP05827E: New insights into phase distribution, phase composition and disorder in Y₂(Zr,Sn)₂O₇ ceramics from NMR spectroscopy
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?

⁹¹Zr

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1016/j.cplett.2019.136855: Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.chemmater.5b00429: Zero Thermal Expansion in ZrMgMo₃O₁₂: NMR Crystallography Reveals Origins of Thermoelastic Properties
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

⁹³Nb

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1016/j.jssc.2013.09.001: NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations
10.1016/j.ssnmr.2017.05.003: 31P MAS NMR spectroscopy with 93Nb decoupling and DFT calculations: A structural characterization of defects in a niobium-phosphate phase
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpcc.5b01616: Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1039/b604520k: ²³Na multiple-quantum MAS NMR of the perovskites NaNbO₃and NaTaO₃
10.1039/c0xx00000x:
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CP53642D: Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5
10.1039/c5ra02505b: Evidence for changes on the lithium conduction dimensionality of Li_0.5−yNa_yLa_0.5Nb₂O₆ (0 ≤ y ≤ 0.5) perovskites

⁹⁵Mo

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1016/j.ssnmr.2014.08.003: On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment
10.1021/acs.chemmater.5b00429: Zero Thermal Expansion in ZrMgMo₃O₁₂: NMR Crystallography Reveals Origins of Thermoelastic Properties
10.1021/acs.inorgchem.5b00396: Evaluation of⁹⁵Mo Nuclear Shielding and Chemical Shift of [Mo₆X₁₄]^2–Clusters in the Liquid Phase
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies

⁹⁷Mo

10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations

⁹⁹Ru

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1021/acs.inorgchem.5b00396: Evaluation of⁹⁵Mo Nuclear Shielding and Chemical Shift of [Mo₆X₁₄]^2–Clusters in the Liquid Phase

¹⁰³Rh

10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations

¹⁰⁹Ag

10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations

¹¹¹Cd

10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations

¹¹³Cd

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/ja406848s: Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion

¹¹³In

10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

¹¹⁵In

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1039/b914008p: Solid-state NMR spectroscopy
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C3CP53642D: Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5

¹¹⁹Sn

10.1002/mrc.4788: Is the ³¹P chemical shift anisotropy of aluminophosphates a useful parameter for NMR crystallography?
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2017.04.001: Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite
10.1016/j.ssnmr.2017.11.002: Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.6b04914: Structure Prediction of Li–Sn and Li–Sb Intermetallics for Lithium-Ion Batteries Anodes
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpca.5b10991: Effect of Co-Ordination Chemistry and Oxidation State on the ²⁰⁷Pb Magnetic-Shielding Tensor: A DFT/ZORA Investigation
10.1021/acs.jpcc.6b06962: Phase Composition and Disorder in La₂(Sn,Ti)₂O₇ Ceramics: New Insights from NMR Crystallography
10.1021/acs.jpcc.7b10080: Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/jacs.9b09036: Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y₂(Sn,Ti)₂O₇
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/C4CP05827E: New insights into phase distribution, phase composition and disorder in Y₂(Zr,Sn)₂O₇ ceramics from NMR spectroscopy
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?
10.1063/1.1398095: Comparison of ab initio and density functional calculations of electric field gradients: The Fe57 nuclear quadrupole moment from Mössbauer data

¹²¹Sb

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography

¹²³Sb

10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

¹²⁵Te

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1021/acs.inorgchem.7b02868: Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1088/2053-1591/ab3eea: Comparison between optoelectronic spectra and NMR shielding in tellurium based compounds: a FP-LAPW study
10.1103/PhysRevB.76.035102: Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

¹²⁷I

10.1016/j.ssnmr.2016.12.009: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations
10.1021/acs.jpcc.6b02806: ³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
10.1021/cg201683p: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1039/c4ce00345d: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(⁷⁷Se,³¹P) coupling in halogen-bonded PSe⋯I motifs
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond
10.1139/V11-009: A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates

¹²⁹Xe

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study

¹³³Cs

10.1002/zaac.201400194: The Zintl Phase Cs₇NaSi₈ – From NMR Signal Line Shape Analysis and Quantum Mechanical Calculations to Chemical Bonding
10.1016/j.clay.2016.03.001: Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
10.1016/j.cplett.2017.06.026: Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate
10.1016/j.cplett.2019.136855: Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
10.1021/acs.chemmater.8b01626: Ultrahigh-Resolution ⁷Li Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy by Isotopic Dilution
10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/acs.jpcc.7b03824: Hydrogen Bond Networks in Cs₂(HSO₄)(H₂PO₄) As Studied by Solid-State NMR
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy
10.1039/c3ce41233d: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
10.1039/C3CE41258J: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?

¹³⁴Cs

10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy

¹³⁵Cs

10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations

¹³⁷Ba

10.1002/chem.200700056: Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.5b09392: Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength
10.1021/jp405145b: Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through ²⁵Mg Solid-State NMR Spectroscopy
10.1039/c0xx00000x:
10.1039/C3CP53642D: Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5

¹³⁷Cs

10.1021/acs.jpca.2c08880: New Approach To Understanding the Experimental ¹³³Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
10.1021/jp5077966: New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by ^47/49Ti, ²³Na, ³⁹K, and ²⁹Si Solid-State NMR Spectroscopy

¹³⁹La

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1021/acs.jpca.8b04369: Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
10.1021/acs.jpcc.5b09122: Relating ¹³⁹La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
10.1021/acs.jpcc.6b06962: Phase Composition and Disorder in La₂(Sn,Ti)₂O₇ Ceramics: New Insights from NMR Crystallography
10.1021/acs.jpcc.8b05747: Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO₅, from Neutron Diffraction and NMR Spectroscopy
10.1021/ic401201w: Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN₂)₄] (RE = La, Pr, Nd, Gd)
10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1021/jp407172z: Crystal Structure and Luminescent Properties of Eu³⁺-Doped A-La₂Si₂O₇ Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C5DT04028K: Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction,¹⁹F and¹³⁹La solid state NMR and DFT calculations of the NMR parameters
10.1039/c8ra00596f: ¹⁷O solid-state NMR spectroscopy of A₂B₂O₇oxides: quantitative isotopic enrichment and spectral acquisition?

¹⁷⁵Lu

10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations

¹⁸¹Ta

10.1021/ic501004u: An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵Cl Solid-State NMR and Density Functional Theory Calculations
10.1039/b604520k: ²³Na multiple-quantum MAS NMR of the perovskites NaNbO₃and NaTaO₃

¹⁸³W

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems

¹⁸⁵Re

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

¹⁸⁷Os

10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations

¹⁸⁷Re

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

¹⁸⁹Os

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations

¹⁹³Ir

10.1002/chem.201301268: A Study of Transition‐Metal Organometallic Complexes Combining ³⁵Cl Solid‐State NMR Spectroscopy and ³⁵Cl NQR Spectroscopy and First‐Principles DFT Calculations
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei

¹⁹⁵Pt

10.1002/chem.200901581: A ⁹³Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.inorgchem.5b00396: Evaluation of⁹⁵Mo Nuclear Shielding and Chemical Shift of [Mo₆X₁₄]^2–Clusters in the Liquid Phase
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1039/C3DT53594K: Accurate prediction of¹⁹⁵Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

¹⁹⁷Au

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.3c02350: Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations

¹⁹⁹Hg

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.inorgchem.3c04539: Benchmark Study on the Calculation of ²⁰⁷Pb NMR Chemical Shifts
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/c5cp03348a: Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of ²⁰⁷Pb chemical-shift tensors using the bond-valence method

²⁰⁵Tl

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2014.01.001: NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

²⁰⁷Pb

10.1002/jcc.24389: Analysis of the bond‐valence method for calculating ²⁹Si and ³¹P magnetic shielding in covalent network solids
10.1002/jcc.25766: How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate
10.1016/j.jmr.2018.01.016: Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1016/j.ssnmr.2017.12.002: NMR interaction tensors of 51V and 207Pb in vanadinite, Pb5(VO4)3Cl, determined from DFT calculations and single-crystal NMR measurements, using only one general rotation axis
10.1021/acs.chemmater.5b00328: Joint Experimental and Computational ¹⁷O and ¹H Solid State NMR Study of Ba₂In₂O₄(OH)₂ Structure and Dynamics
10.1021/acs.chemmater.6b03220: La₃Li₃W₂O₁₂: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites
10.1021/acs.inorgchem.7b02913: ¹²⁵Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations
10.1021/acs.jctc.8b01296: A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations
10.1021/acs.jpca.2c06955: Determining Local Magnetic Susceptibility Tensors in Paramagnetic Lanthanide Crystalline Powders from Solid-State NMR Chemical Shift Anisotropies
10.1021/acs.jpca.5b10991: Effect of Co-Ordination Chemistry and Oxidation State on the ²⁰⁷Pb Magnetic-Shielding Tensor: A DFT/ZORA Investigation
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1021/acs.jpcc.5b06647: Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations
10.1021/acs.jpcc.6b02502: Insertion of MoO₃in Borophosphate Glasses Investigated by Magnetic Resonance Spectroscopies
10.1021/acs.jpcc.7b09063: Revealing Local Dynamics of the Protonic Conductor CsH(PO₃H) by Solid-State NMR Spectroscopy and First-Principles Calculations
10.1021/ic500728w: Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides
10.1021/jacs.5b00280: Characterization of the Dynamics in the Protonic Conductor CsH₂PO₄ by ¹⁷O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
10.1021/jacs.6b07348: Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La₂NiO_4+δ by Solid-State ¹⁷O MAS NMR Spectroscopy
10.1021/jacs.7b04930: Cation Dynamics in Mixed-Cation (MA)_x(FA)_1–xPbI₃ Hybrid Perovskites from Solid-State NMR
10.1021/jacs.9b13396: Surface Termination of CsPbBr₃ Perovskite Quantum Dots Determined by Solid-State NMR Spectroscopy
10.1021/jp5023423: ¹²⁷I and ²⁰⁷Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI₂: A Preliminary Study
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C4CP01682C: Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations
10.1039/c5cp03348a: Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of ²⁰⁷Pb chemical-shift tensors using the bond-valence method

²⁰⁹Bi

10.1016/j.pnmrs.2018.08.002: Recent advances in solid-state nuclear magnetic resonance spectroscopy of exotic nuclei
10.1021/acs.jpca.8b11490: ^121/123Sb Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography
10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
10.1039/C5CP00602C: Solid-state^185/187Re NMR and GIPAW DFT study of perrhenates and Re₂(CO)₁₀: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

²³⁵U

10.1039/c1cp21253b: NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

²³⁷Np

10.1021/ic5007555: High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry
10.1021/jp507088t: Structural Investigation of Uranium–Neptunium Mixed Oxides Using XRD, XANES, and ¹⁷O MAS NMR

²³⁹Pu

10.1021/ic5007555: High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry

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Incomplete and growing list of papers reporting NMR, EPR and Mössbauer experiments and calculations

1H

2H

3H

6Li

7Li

9Be

10B

11B

13C

14N

15N

17O

19F

22Na

23Na

25Mg

27Al

29Si

31P

33S

35Cl

35Cl

35Cl

37Cl

39K

43Ca

45Sc

47Ti

49Ti

51V

53Cr

55Mn

57Fe

59Co

60Co

61Ni

63Cu

65Cu

67Zn

69Ga

71Ga

73Ge

75As

77Se

79Br

81Br

87Rb

87Sr

89Y

91Zr

93Nb

95Mo

97Mo

99Ru

103Rh

109Ag

111Cd

113Cd

113In

115In

119Sn

121Sb

123Sb

125Te

127I

129Xe

133Cs

134Cs

135Cs

137Ba

137Cs

139La

175Lu

¹H

²H

³H

⁶Li

⁷Li

⁹Be

¹⁰B

¹¹B

¹³C

¹⁴N

¹⁵N

¹⁷O

¹⁹F

²²Na

²³Na

²⁵Mg

²⁷Al

²⁹Si

³¹P

³³S

³⁵Cl

³⁵Cl

³⁵Cl

³⁷Cl

³⁹K

⁴³Ca

⁴⁵Sc

⁴⁷Ti

⁴⁹Ti

⁵¹V

⁵³Cr

⁵⁵Mn

⁵⁷Fe

⁵⁹Co

⁶⁰Co

⁶¹Ni

⁶³Cu

⁶⁵Cu

⁶⁷Zn

⁶⁹Ga

⁷¹Ga

⁷³Ge

⁷⁵As

⁷⁷Se

⁷⁹Br

⁸¹Br

⁸⁷Rb

⁸⁷Sr

⁸⁹Y

⁹¹Zr

⁹³Nb

⁹⁵Mo

⁹⁷Mo

⁹⁹Ru

¹⁰³Rh

¹⁰⁹Ag

¹¹¹Cd

¹¹³Cd

¹¹³In

¹¹⁵In

¹¹⁹Sn

¹²¹Sb

¹²³Sb

¹²⁵Te

¹²⁷I

¹²⁹Xe

¹³³Cs

¹³⁴Cs

¹³⁵Cs

¹³⁷Ba

¹³⁷Cs

¹³⁹La

¹⁷⁵Lu

¹⁸¹Ta

¹⁸³W

¹⁸⁵Re

¹⁸⁷Os

¹⁸⁷Re

¹⁸⁹Os

¹⁹³Ir