Federico Maria Paruzzo

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Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

The addition of aluminum-based adjuvants in vaccines enhances the immune response to antigens. The strength of antigen adsorption on adjuvant gels is known to modulate vaccine efficacy. However, a detailed understanding of the mechanisms of interaction bet ...

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 ...

The residual broadening observed in H-1 spectra of rigid organic solids at natural abundance under 111 kHz magic angle spinning (MAS) is typically a few hundred Hertz. Here we show that refocusable and non-refocusable interactions contribute roughly equall ...

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...

The development of homonuclear dipolar decoupling sequences to obtain high-resolution H-1 NMR spectra from solids has recently celebrated its 50th birthday. Over the years, a series of different decoupling schemes have been developed, starting with the pio ...

We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify ...

The study of hydration and crystallization processes involving inorganic oxides is often complicated by poor long-range order and the formation of heterogeneous domains or surface layers. In solid-state NMR, H-1-H-1 spin diffusion analyses can provide info ...

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemica ...

Federico Maria Paruzzo

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A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

New Approaches to NMR Crystallography

Structure determination of an amorphous drug through large-scale NMR predictions

Atomic-Scale Description of Interfaces between Antigen and Aluminum-Based Adjuvants Used in Vaccines by Dynamic Nuclear Polarization (DNP) Enhanced NMR Spectroscopy

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

Line narrowing in H-1 NMR of powdered organic solids with TOP-CT-MAS experiments at ultra-fast MAS

Chemical shifts in molecular solids by machine learning

High-resolution H-1 NMR of powdered solids by homonuclear dipolar decoupling

Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

Measurement of Proton Spin Diffusivity in Hydrated Cementitious Solids

A Bayesian approach to NMR crystal structure determination