Publications de David Lyndon Emsley

1H–19F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations

A new 3.2 mm 1H–19F–X magic angle spinning dynamic nuclear polarization NMR (MAS DNP-NMR) probe was developed with a unique coil design with separate radiofrequency channels for 1H excitation and 13C or 19F detection to enable acquisition of 1H–19F cross-p ...

Academic Press Inc - Elsevier Science2025

Systematic Evaluation of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR

David Lyndon Emsley, Yu Rao, Yuxuan Zhang

Dynamic nuclear polarization (DNP) can significantly enhance the sensitivity of NMR spectroscopy, via the transfer of polarization from unpaired electrons to nuclei. As a result, there is considerable interest in improving DNP efficiency, particularly thro ...

Wiley2025

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

David Lyndon Emsley, Michele Ceriotti, Yuxuan Zhang

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

AMER CHEMICAL SOC2025

Surface enhanced nuclear magnetic resonance spectroscopy at solid-liquid interfaces using Overhauser dynamic nuclear polarization

David Lyndon Emsley, Marinella Mazzanti, Yu Rao, Pragati Pandey

While solid-liquid interfaces are ubiquitous, detecting the associated surface sites under ambient conditions remains a grand challenge. Previously, we demonstrated the hyperpolarization by Overhauser effect dynamic nuclear polarization (OE-DNP) of ligands ...

American Chemical Society (ACS)2025

Structure determination by NMR Crystallography, from microcrystalline powders to amorphous molecular solids

David Lyndon Emsley

Structure elucidation of amorphous materials and microcrystalline solids is one of the key challenges in chemistry today. While techniques such as single crystal diffraction and cryo-electron microscopy are generally not able to characterize such materials ...

AIP Publishing2025

Dopamine Dopes the Performance of Perovskite Solar Cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Shaik Mohammed Zakeeruddin, David Lyndon Emsley, Ursula Röthlisberger, Felix Thomas Eickemeyer, Lukas Pfeifer, Virginia Carnevali, Nikolaos Lempesis

The electron transport layer (ETL) is a crucial component of perovskite solar cells (PSCs) as it greatly influences their photovoltaic performance. Among various currently used ETL materials, SnO₂ stands out due to its unique advantages, including low‐temp ...

Wiley2025

Strain-induced rubidium incorporation into wide-bandgap perovskites reduces photovoltage loss

Michael Graetzel, Shaik Mohammed Zakeeruddin, David Lyndon Emsley, Ursula Röthlisberger, Mounir Driss Mensi, Felix Thomas Eickemeyer, Pascal Alexander Schouwink, Lukas Pfeifer, Jing Gao, Virginia Carnevali

A-site cation mixing can enhance the photovoltaic performance of a wide-bandgap (WBG) perovskite, but rubidium (Rb) cation mixing generally forms a nonperovskite phase. We report that lattice strain locks Rb ions into the α-phase of the lattice of a triple ...

American Association for the Advancement of Science (AAAS)2025

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

Solid Effect Dynamic Nuclear Polarization Enhancement of >500 at 9.4 T

David Lyndon Emsley, Yu Rao, Amrit Venkatesh

Efficient polarizing agents for dynamic nuclear polarization (DNP) enhanced magic angle spinning (MAS) NMR spectroscopy is of high current interest due the potential to significantly boost NMR sensitivity. While most efforts have centered on cross-effect ( ...

American Chemical Society (ACS)2024

Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR

David Lyndon Emsley, Yu Rao, Gabriele Stevanato, Martins Balodis, Mattia Negroni

Knowledge of the mechanism by which polymorphic inorganic species, such as carbonates, are formed is crucial to understand and guide the selective crystallization of end products. Recently it has been shown that a key step in the crystallization of calcium ...

2024