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David Lyndon Emsley

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Publications associées (178)

Optically Enhanced Solid-State H-1 NMR Spectroscopy

Jean-Philippe Ansermet, Jonas Milani, Dominik Józef Kubicki, David Lyndon Emsley, Aaron James Rossini, Claudia Esther Avalos, Gabriele Stevanato, Aditya Mishra, Michael Allan Hope, Federico De Biasi, Moreno Lelli, Saumya Badoni

Low sensitivity is the primary limitation to extendingnuclearmagnetic resonance (NMR) techniques to more advanced chemical andstructural studies. Photochemically induced dynamic nuclear polarization(photo-CIDNP) is an NMR hyperpolarization technique where ...

AMER CHEMICAL SOC2023

Dynamic nuclear polarisation of 1H in Gd-doped In(OH)3

David Lyndon Emsley, Michael Allan Hope, Amrit Venkatesh, Yuxuan Zhang

Dynamic nuclear polarisation (DNP) of solids doped with high-spin metal ions, such as Gd3+, is a useful strategy to enhance the nuclear magnetic resonance (NMR) sensitivity for these samples. Spin diffusion can relay polarisation throughout a sample, which ...

Academic Press Inc - Elsevier Science2023

Imaging radial distribution functions of complex particles by relayed dynamic nuclear polarization

Arthur César Pinon, David Lyndon Emsley, Pierrick Berruyer

Raw data and Matlab scripts from the publication at https://doi.org/10.1021/jacs.3c01279 All codes are provided free of charge and come with no warranty. Future use (original or modified) is required to cite: Zenedo data deposit at DOI 10.5281/zenodo. ...

Zenodo2023

Dynamic Nuclear Polarization of Inorganic Halide Perovskites

Dominik Józef Kubicki, David Lyndon Emsley, Gabriele Stevanato, Aditya Mishra, Michael Allan Hope

The intrinsic low sensitivity of nuclear magnetic resonance (NMR) experiments limits their utility for structure determination of materials. Dynamic nuclear polarization (DNP) under magic angle spinning (MAS) has shown tremendous potential to overcome this ...

2023

Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization

Arthur César Pinon, David Lyndon Emsley, Pierrick Berruyer

The physical properties of many modern multi-component materials are determined by their internal microstructure. Tools capable of characterizing complex nanoscale architectures in composite materials are, therefore, essential to design materials with targ ...

2023

Hierarchy of the Components in Spray-Dried, Protein-Excipient Particles Using DNP-Enhanced NMR Spectroscopy

David Lyndon Emsley, Baptiste Busi, Pierrick Berruyer, Andrea Bertarello

Protein-based drugs are becoming increasingly important, but there are challenges associated with their formulation (for example, formulating stable inhalable aerosols while maintaining the proper long-term stability of the protein). Determining the morpho ...

Amer Chemical Soc2023

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

Spatial Distribution of Functional Groups in Cellulose Ethers by DNP-Enhanced Solid-State NMR Spectroscopy

David Lyndon Emsley, Pierrick Berruyer, Pinelopi Moutzouri

Cellulose ethers are an important class of biosourced polymers. They are typically obtained from by chemical modification of natural cellulosefibers in aheterogeneous process, resulting in heterogeneous distributions of the functional groups in the materia ...

American Chemical Society2022

In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello

The determination of intracellular drug concentrations can provide a better understanding of the drug function and efficacy. Ideally, this should be performed nondestructively, with no modification of either the drug or the target, and with the capability ...

AMER CHEMICAL SOC2022

Hyperpolarized Solution-State NMR Spectroscopy with Optically Polarized Crystals

David Lyndon Emsley

Nuclear spin hyperpolarization provides a promising route to overcome the challenges imposed by the limited sensitivity of nuclear magnetic resonance. Here we demonstrate that dissolution of spin-polarized pentacene-doped naphthalene crystals enables trans ...

AMER CHEMICAL SOC2022

Dynamic Nuclear Polarization Enables NMR of Surface Passivating Agents on Hybrid Perovskite Thin Films

Michael Graetzel, Shaik Mohammed Zakeeruddin, David Lyndon Emsley, Masaud Hassan S Almalki, Aditya Mishra, Michael Allan Hope, Lukas Pfeifer

Surface and bulk molecular modulators are the key to improving the efficiency and stability of hybrid perovskite solar cells. However, due to their low concentration, heterogeneous environments, and low sample mass, it remains challenging to characterize t ...

2022

H-1 Detected Relayed Dynamic Nuclear Polarization

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello, Moreno Lelli

Recently, it has been shown that methods based on the dynamics of 1 H nuclear hyperpolarization in magic angle spinning (MAS) NMR experiments can be used to determine mesoscale structures in complex materials. However, these methods suffer from low sensiti ...

2022

Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex

David Lyndon Emsley, Raffaella Buonsanti, Anna Loiudice, Snaedis Björgvinsdóttir, Kevin Rossi, Michael Allan Hope, Ona Segura Lecina, Amrit Venkatesh

Colloidal atomic layer deposition (c-ALD) enables the growth of hybrid organic/inorganic oxide shells with tunable thickness at the nanometer scale around ligand-functionalized inorganic nanoparticles (NPs). This recently developed method has demonstrated ...

2022

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

Design Principles for the Development of Gd(III) Polarizing Agents for Magic Angle Spinning Dynamic Nuclear Polarization

Anne-Sophie Chauvin, Marinella Mazzanti, David Lyndon Emsley, Gabriele Stevanato, Yu Rao, Amrit Venkatesh

Nuclear magnetic resonance suffers from an intrinsically low sensitivity, which can be overcome by dynamic nuclear polarization (DNP). Gd(III) complexes are attractive exogenous polarizing agents for magic angle spinning (MAS) DNP due to their high chemica ...

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

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

Ursula Röthlisberger, Marko Mladenovic, Dominik Józef Kubicki, David Lyndon Emsley, Ariadni Boziki, Mathias Dankl, Aditya Mishra

CsPbI3 is a promising material for optoelectronics owing to its thermal robustness and favorable bandgap. However, its fabrication is challenging because its photoactive phase is thermodynamically unstable at room temperature. Adding dimethylammonium (DMA) ...

AMER CHEMICAL SOC2022

H-1 Hyperpolarization of Solutions by Overhauser Dynamic Nuclear Polarization with C-13-H-1 Polarization Transfer

David Lyndon Emsley, Yu Rao, Pinelopi Moutzouri, Amrit Venkatesh

Dynamic nuclear polarization (DNP) is a method that can significantly increase the sensitivity of nuclear magnetic resonance. The only effective DNP mechanism for in situ hyperpolarization in solution is Overhauser DNP, which is inefficient for H-1 at high ...

2022

Efficient and Stable Large Bandgap MAPbBr(3) Perovskite Solar Cell Attaining an Open Circuit Voltage of 1.65 V

Michael Graetzel, Shaik Mohammed Zakeeruddin, Thomas Paul Baumeler, David Lyndon Emsley, Linfeng Pan, Anwar Qasem M Alanazi, Yuhang Liu, Jing Gao, Felix Thomas Eickemeyer, Hongwei Zhu, Michael Allan Hope, Olivier Ouellette

We report on the preparation of MAPbBr(3) perovskite films of high electronic quality by applying a methylamine (MA) vapor treatment and mitigating surface defects using the amphiphilic molecular passivator, neopentylammonium chloride (NPACl). We find that ...

2022

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