72 datasets found

All the modified pulses shapes and pulse programs from the manuscript "Optimal control pulses for Bloch-Siegert shift free NMR experiments". The folder pp_for_paper contain...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is...

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms...

We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to...

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous...

Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of...

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous...

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant...

We describe a double helical conformation in the densely charged aromatic polyamide poly(2,2'- disulfonyl-4,4'-benzidine terephthalamide) or PBDT. This double helix...

One key bottleneck of solid-state NMR spectroscopy is that ¹H NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We...

Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution...

A pre-requisite for NMR studies of organic materials is assigning each experimental chemical shift to a set of geometrically equivalent nuclei. Obtaining the assignment...

The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this...

Lab-extracted organosolv lignins have been analysed using HSQC-NMR spectroscopy. This dataset includes: - 1 file explaining the method; - 1 file summarizing the relative...

This dataset includes the NMR (1H, 19F and 13C) of the novel catalysts used in this article, the single crystal X-ray structure of a catalyst, and the proton NMR of the polymers.

This file contains the NMR- and UV/Vis data relevant to the publication given in the title. This data was produced in the course of our work on alumina immobilized Cu catalysts...

The files include the NMR data of the novel complexes and cif files of the single crystal X-ray structure of selected structures. Experimental details could be found in the...

NMR metabolomics of dissected tomato tissue for comparison with metabolic mapping using CEST imaging of intact tomato fruit. 1D 1H-NMR metabolomic profiling of five tissue...

This dataset concerns the fine lipid analysis of a lactic acid bacterium (Carnobacterium maltaromaticum CNCM I-3298) produced at its optimal activity. The dataset includes the...

500 MHz 1H-NMR spectra of plasma of selected or non-selected strains for plant-based diets of trout fed mixes of alternative ingredients (insect extract, yeast wall extract,...