Publications de Manuel Cordova

CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface

Karen Scrivener, Paul Bowen, Manuel Cordova, Ziga Casar

A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force field ...

Pergamon-Elsevier Science Ltd2025

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

David Lyndon Emsley, Daria Torodii, Pinelopi Moutzouri, Manuel Cordova

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 ...

American Chemical Society (ACS)2025

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

Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR

David Lyndon Emsley, Ümmügülsüm Günes, Michael Allan Hope, Manuel Cordova, Aditya Mishra

Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...

Wiley-VCH Verlag GmbH2024

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

David Lyndon Emsley, Daria Torodii, Pinelopi Moutzouri, Manuel Cordova

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 ...

2024

Light-Induced Halide Segregation in 2D and Quasi-2D Mixed-Halide Perovskites

David Lyndon Emsley, Manuel Cordova, Michael Allan Hope, Aditya Mishra

Photoinduced halide segregation hinders widespread application of three-dimensional (3D) mixed-halide perovskites. Much less is known about this phenomenon in lower-dimensional systems. Here, we study photoinduced halide segregation in lower-dimensional mi ...

AMER CHEMICAL SOC2023

Atomic-level structure determination of amorphous molecular solids by NMR

David Lyndon Emsley, Arthur César Pinon, Pinelopi Moutzouri, Manuel Cordova

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 ...

Nature Portfolio2023

Chemical Shift-Dependent Interaction Maps in Molecular Solids

David Lyndon Emsley, Manuel Cordova

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

AMER CHEMICAL SOC2023

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

David Lyndon Emsley, Pinelopi Moutzouri, Manuel Cordova

Int Union Crystallography2023

Two-dimensional Pure Isotropic Proton Solid State NMR

David Lyndon Emsley, Daria Torodii, Pinelopi Moutzouri, Manuel Cordova, Bruno Simões de Almeida

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 ...

Wiley-VCH Verlag GmbH2023