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NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

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Solid-state NMR spectroscopy

David Lyndon Emsley

Solid-state nuclear magnetic resonance (NMR) spectroscopy is an atomic-level method to determine the chemical structure, 3D structure and dynamics of solids and semi-solids. This Primer summarizes the basic principles of NMR spectroscopy as applied to the ...

SPRINGERNATURE2021

The Role of Alkyl Chain Length and Halide Counter Ion in Layered Dion−Jacobson Perovskites with Aromatic Spacers

Jacques-Edouard Moser, Jovana Milic, Joachim Maier, Michael Allan Hope, George Cameron Fish, Algirdas Ducinskas, Loï Charles Carbone, Davide Moia

Layered hybrid perovskites based on Dion−Jacobson phases are of interest to various optoelectronic applications. However, the understanding of their structure−property relationships remains limited. Here, we present a systematic study of Dion−Jacobson pero ...

2021

Superionic phases of bulk anhydrous salts based on large cluster-like polyhedral (carba)borate anions are generally stable only well above room temperature, rendering them unsuitable as solid-state electrolytes in energy-storage devices that typically oper ...

AMER CHEMICAL SOC2021

Bulk Hyperpolarization of Inorganic Materials

David Lyndon Emsley, Snaedis Björgvinsdóttir

Solid-state NMR spectroscopy is a well-established method to obtain atomic-level information about the structure of inorganic materials, but its use is often limited by low sensitivity. We review how solvent generated dynamic nuclear polarization can be us ...

SWISS CHEMICAL SOC2021

Relation between Inner Structural Dynamics and Ion Dynamics of Laser-Heated Nanoparticles

Christoph Bostedt

When a nanoparticle is irradiated by an intense laser pulse, it turns into a nanoplasma, a transition that is accompanied by many interesting nonequilibrium dynamics. So far, most experiments on nanoplasmas use ion measurements, reflecting the outside dyna ...

AMER PHYSICAL SOC2021

Solid-state magic-angle spinning NMR spectroscopy is a powerful technique to probe atomic-level microstructure and structural dynamics in metal halide perovskites. It can be used to measure dopant incorporation, phase segregation, halide mixing, decomposit ...

NATURE PORTFOLIO2021

Pure Isotropic Proton Solid State NMR

David Lyndon Emsley, Daria Torodii, Pinelopi Moutzouri, Bruno Simões de Almeida

Resolution in proton solid state magic angle sample spinning (MAS) NMR is limited by the intrinsically imperfect nature of coherent averaging induced by either MAS or multiple pulse sequence methods. Here, we suggest that instead of optimizing and perfecti ...

AMER CHEMICAL SOC2021

Fabrication and characterization of cuminaldehyde-loaded electrospun gliadin fiber mats

Niloufar Sharif

This work's objective was to develop a novel type of gliadin electrospun fiber with antibacterial properties by incorporating cuminaldehyde in the fibrous structure. Gliadin fibers containing various concentrations of cuminaldehyde were fabricated via an e ...

2021

Tuning interactions in reconfigurable kagome artificial spin ices for magnonics

Dirk Grundler, Vinayak Shantaram Bhat

We report broadband spin-wave spectroscopy on kagome artificial spin ices (KASIs) made of large arrays of disconnected Ni81Fe19 400-nm-long nanobars. We observed spin wave spectra that varied characteristically upon the separation between neighboring nanob ...

2021

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The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential ...

AMER CHEMICAL SOC2021