83 datasets found

The dataset comprises analytical data for the characterization of the synthesized compounds and computational studies.

This dataset includes the computational and experimental data for the publication: "Molecular Dynamics of the Intrinsically Disordered Protein COR15A – A Force Field Validation...

High field magnetic resonance of nuclear spins is normally carried out at or near the Larmor frequency $\Omega_0$. Here, we report the first observation of nonsecular nuclear...

Bacterial cell walls are gigadalton-large cross-linked polymers with a wide range of motional amplitudes, including rather rigid as well as highly flexible parts. Magic-angle...

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...

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...

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,...