Publications de Manuel Cordova

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

Paul Bowen, Karen Scrivener, 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

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

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

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

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

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

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

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

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

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

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

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

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

Manuel Cordova, David Lyndon Emsley

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

Manuel Cordova, David Lyndon Emsley, Pinelopi Moutzouri

Int Union Crystallography2023

Two-dimensional Pure Isotropic Proton Solid State NMR

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

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

Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

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

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 ...

Wiley-VCH Verlag GmbH2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

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

Paul Bowen, Karen Scrivener, Manuel Cordova, David Lyndon Emsley, Anna Morales Melgares, Pinelopi Moutzouri, Ziga Casar, Amrit Venkatesh

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 ...

AMER CHEMICAL SOC2022

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, 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

Michele Ceriotti, Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, 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

Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Ulf Anders Hagfeldt, Marko Mladenovic, Dominik Józef Kubicki, Manuel Cordova, David Lyndon Emsley, Farzaneh Jahanbakhshi, Paramvir Ahlawat, Loï Charles Carbone, Yuhang Liu, Brian Irving Carlsen, Jovana Milic, Rashmi Runjhun, Aditya Mishra, Toru Nakamura, Michael Allan Hope, Thomas Schneeberger

The use of layered perovskites is an important strategy to improve the stability of hybrid perovskite materials and their optoelectronic devices. However, tailoring their properties requires accurate structure determination at the atomic scale, which is a ...

2021

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

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

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

Bayesian probabilistic assignment of chemical shifts in organic solids

Michele Ceriotti, Manuel Cordova, David Lyndon Emsley, Martins Balodis, Bruno Simões de Almeida

A prerequisite for NMR studies of organic materials is assigning each experimental chemical shift to a set of geometrically equivalent nuclei. Obtaining the assignment experimentally can be challenging and typically requires time-consuming multidimensional ...

2021

Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance

Dominik Józef Kubicki, Manuel Cordova, David Lyndon Emsley, Gabriele Stevanato, Yu Rao, Georges Guévork Jean-Jacques Menzildjian, Moreno Lelli

The development of magic-angle spinning dynamic nuclear polarization (MAS DNP) has allowed atomic-level characterization of materials for which conventional solid-state NMR is impractical due to the lack of sensitivity. The rapid progress of MAS DNP has be ...

2020

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

Anne-Clémence Corminboeuf, Matthew Wodrich, Manuel Cordova, Benjamin André René Meyer, Boodsarin Sawatlon

The increasing urgency to make chemical processes more environmentally friendly while continuing to derive the chemicals required for modern society from renewable resources requires the development of a forthcoming generation of synthetic processes and th ...

AMER CHEMICAL SOC2020