Manuel Cordova

Cette personne n’est plus à l’EPFL

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Publications associées (21)

Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

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

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

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

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

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

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

Michael Graetzel, Shaik Mohammed Zakeeruddin, David Lyndon Emsley, Ursula Röthlisberger, Jovana Milic, Marko Mladenovic, Ulf Anders Hagfeldt, Dominik Józef Kubicki, Yuhang Liu, Michael Allan Hope

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

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

Bayesian probabilistic assignment of chemical shifts in organic solids

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

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

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

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

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

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

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

2020

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

Michael Graetzel, Shaik Mohammed Zakeeruddin, David Lyndon Emsley, Ursula Röthlisberger, Jovana Milic, Marko Mladenovic, Ulf Anders Hagfeldt, Dominik Józef Kubicki, Yuhang Liu, Michael Allan Hope

2021