Publications de Pinelopi Moutzouri

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Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution remains extremely challenging. Here, we characterize the complete atomic-level s ...

Despite use of blended cements containing significant amounts of aluminum for over 30 years, the structural nature of aluminum in the main hydration product, calcium aluminate silicate hydrate (C-A-S-H), remains elusive. Using first-principles calculations ...

It has recently been demonstrated that the addition of zinc can enhance the mechanical strength of tricalcium silicates (C3S) upon hydration, but the structure of the main hydration product of cement, calcium silicate hydrate (C-S-H), in zinc modified form ...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

The homonuclear dipolar coupling is the internal spin interaction that contributes the most to the line shapes in magic-angle-spinning (MAS) H-1 NMR spectra of solids, and linewidths typically extend over several hundred Hertz, limiting the H-1 resolution. ...

The typical linewidths of H-1 NMR spectra of powdered organic solids at 111 kHz magic-angle spinning (MAS) are of the order of a few hundred Hz. While this is remarkable in comparison to the tens of kHz observed in spectra of static samples, it is still th ...

Dynamic nuclear polarization can be used to hyperpolarize the bulk of proton-free inorganic materials in magic angle spinning NMR experiments. The hyperpolarization is generated on the surface of the material with incipient wetness impregnation and from th ...

One key bottleneck of solid-state NMR spectroscopy is that H-1 NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We have recently suggested a new approach to tackle this problem. More specifica ...

We review our recent paper which resolves the long-standing dilemma of the location and nature of the six-fold coordinated aluminum in calcium aluminate silicate hydrate (C-A-S-H) samples. First principles calculations predict that at high Ca:Si and H2O ra ...

In 1H MAS spectra, the residual homogeneous broadening under MAS is due to a combination of higher-order shifts and splittings. We have recently shown how the two-dimensional anti-z-COSY experiment can be used for the removal of the splittings. However, th ...

Dynamic nuclear polarization (DNP) is a method that can significantly increase the sensitivity of nuclear magnetic resonance. The only effective DNP mechanism for in situ hyperpolarization in solution is Overhauser DNP, which is inefficient for H-1 at high ...

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 ...

The recent development of ultra-fast magic-angle spinning (MAS) (>100 kHz) provides new opportunities for structural characterization in solids. Here, we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutic ...

The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this broadening by inducing coherent averaging. However, even the highest spinning rates expe ...

Solid-state NMR spectroscopy is a widely used method for investigating structural and electronic properties of inorganic materials, but its use is often limited by low sensitivity. Here, we show how solvent-generated dynamic nuclear polarization can be use ...

The role of 1H solid-state NMR in structure elucidation of solids is becoming more preponderant, particularly as faster magic-angle spinning rates (MAS) become available which improve 1H detected assignment strategies. However, current 1H spectral resoluti ...

Pinelopi Moutzouri

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Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate

Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate

Atomic-level structure determination of amorphous molecular solids by NMR

Theory and simulations of homonuclear three-spin systems in rotating solids

Homonuclear Decoupling in H-1 NMR of Solids by Remote Correlation

Hyperpolarization transfer pathways in inorganic materials

Two-dimensional Pure Isotropic Proton Solid State NMR

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

Fast remote correlation experiments for 1H homonuclear decoupling in solids

H-1 Hyperpolarization of Solutions by Overhauser Dynamic Nuclear Polarization with C-13-H-1 Polarization Transfer

Pure Isotropic Proton Solid State NMR

Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

Sensitivity Enhancements in Lithium Titanates by Incipient Wetness Impregnation DNP NMR

A General Method for The Structure Determination of Amorphous Drugs By NMR

Barriers to resolution in 1H NMR of rotating solids