Publications de Albert Hofstetter

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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 ...

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

Efforts to tune the bulk physical properties of concrete are hindered by a lack of knowledge related to the atomic-level structure and growth of calcium silicate hydrate phases, which form about 50-60% by volume of cement paste. Here we describe the first ...

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 ...

Cadmium doping has recently emerged as an efficacious strategy for defect suppression and band gap tuning in hybrid as well as all-inorganic halide perovskites. However, the cadmium speciation in these materials is unknown. Here, we use high-field cadmium- ...

All-inorganic metal halide perovskites are showing promising development towards efficient long-term stable materials and solar cells. Element doping, especially on the lead site, has been proved to be a useful strategy to obtain the desired film quality a ...

Lanthanides are versatile modulators of optoelectronic properties owing to their narrow optical emission spectra across the visible and near-infrared range. Their use in metal halide perovskites (MHPs) has recently gained prominence, although their fate in ...

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 ...

Understanding the interplay between protein function and dynamics is currently one of the fundamental challenges of physical biology. Recently, a method using variable temperature solid-state nuclear magnetic resonance relaxation measurements has been prop ...

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 ...

There has been an ongoing effort to overcome the limitations associated with the stability of hybrid organic–inorganic perovskite solar cells by using different organic agents as additives to the perovskite formulations. The functionality of organic additi ...

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...

Lead halide perovskites belong to a broad class of compounds with appealing optoelectronic and photovoltaic properties. Doping with transition metal ions such as Mn2+ and Co2+ has recently been reported to substantially enhance luminescence and stability o ...

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 ...

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

Albert Hofstetter

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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

Advanced Computational Methods for NMR Crystallography

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

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

Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites

Ba-induced phase segregation and band gap reduction in mixed-halide inorganic perovskite solar cells

Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3

Chemical shifts in molecular solids by machine learning

Probing Protein Dynamics Using Multifield Variable Temperature NMR Relaxation and Molecular Dynamics Simulation

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

Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional 19F Solid-State NMR Spectroscopy

Positional Variance in NMR Crystallography

Doping and phase segregation in Mn2+- and Co2+-doped lead halide perovskites from Cs-133 and H-1 NMR relaxation enhancement

A Bayesian approach to NMR crystal structure determination

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

Solid-state NMR approaches to lead halide perovskites