Publications de Albert Hofstetter

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

David Lyndon Emsley, Daria Torodii, Pierrick Berruyer, Albert Hofstetter, Manuel Cordova, Federico Maria Paruzzo, Bruno Simões de Almeida, Martins Balodis

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 ...

2024

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

David Lyndon Emsley, Dominik Józef Kubicki, Albert Hofstetter, Daniel Prochowicz, Amita Ummadisingu

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 ...

Amer Chemical Soc2024

Artificial intelligence for natural product drug discovery

Philippe Schwaller, Florian Huber, Albert Hofstetter, Michael Alexander Skinnider

Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have led to e ...

Nature Portfolio2023

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

David Lyndon Emsley, Albert Hofstetter, Manuel Cordova, Martins Balodis

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 ...

2022

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

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Manuel Cordova, Federico Maria Paruzzo

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 ...

2022

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

David Lyndon Emsley, Pierrick Berruyer, Albert Hofstetter, Manuel Cordova, Federico Maria Paruzzo, Bruno Simões de Almeida, Martins Balodis

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 ...

Nature Research2021

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

David Lyndon Emsley, Dominik Józef Kubicki, Albert Hofstetter, Daniel Prochowicz, Brennan James Walder

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- ...

2020

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

Shaik Mohammed Zakeeruddin, Albert Hofstetter, David Lyndon Emsley, Marco Alejandro Ruiz Preciado, Jovana Milic, Dominik Józef Kubicki, Amita Ummadisingu

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 ...

2020

A Bayesian approach to NMR crystal structure determination

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Edgar Albert Engel, Federico Maria Paruzzo, Andrea Anelli

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 ...

2019

Solid-state NMR approaches to lead halide perovskites

Michael Graetzel, David Lyndon Emsley, Dominik Józef Kubicki, Daniel Prochowicz, Albert Hofstetter

AMER CHEMICAL SOC2019