Publications by 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

Michele Ceriotti, David Lyndon Emsley, 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

Marinella Mazzanti, David Lyndon Emsley, 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, Shaik Mohammed Zakeeruddin, Paul Joseph Dyson, Ursula Röthlisberger, David Lyndon Emsley, Fatemeh Ansari, Felix Thomas Eickemeyer, Lukas Pfeifer, Nikolaos Lempesis, Virginia Carnevali, Ümmügülsüm Günes, Likai Zheng

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, Mounir Driss Mensi, Ursula Röthlisberger, David Lyndon Emsley, Pascal Alexander Schouwink, Jing Gao, Felix Thomas Eickemeyer, Michael Allan Hope, Lukas Pfeifer, Nikolaos Lempesis, Virginia Carnevali, Ümmügülsüm Günes, Lorenzo Agosta, Yuxuan Zhang, Likai Zheng

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

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

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, Gabriele Stevanato, Martins Balodis, Yu Rao, 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

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

Magic Angle Spinning Solid-State 13C Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor-Chromophore-Acceptor System at 9.4 T

David Lyndon Emsley, Michael Allan Hope, Máté Visegrádi, Federico De Biasi

Solid-state photochemically induced dynamic nuclear polarization (photo-CIDNP) is a nuclear magnetic resonance spectroscopy technique in which nuclear spin hyperpolarization is generated upon optical irradiation of an appropriate donor-acceptor system. Unt ...

Amer Chemical Soc2024

Mechanism of Solid-State 1H Photochemically Induced Dynamic Nuclear Polarization in a Synthetic Donor-Chromophore-Acceptor at 0.3 T

David Lyndon Emsley, Máté Visegrádi, Federico De Biasi

1H photochemically induced dynamic nuclear polarization (photo-CIDNP) has recently emerged as a tool to enhance bulk 1H nuclear magnetic resonance (NMR) signals in solids at magnetic fields ranging from 0.3 to 21.1 T, using synthetic donor-chromophore-acce ...

2024

Probing Homogeneous Catalysts and Precatalysts in Solution by Exchange-Mediated Overhauser Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Yu Rao, Federico De Biasi

Published by American Chemical Society.Triphenylphosphine (PPh3) is a ubiquitous ligand in organometallic chemistry that has been shown to give enhanced 31P NMR signals at high magnetic field via a scalar-dominated Overhauser effect dynamic nuclear polariz ...

2024

Stabilization of highly efficient perovskite solar cells with a tailored supramolecular interface

Michael Graetzel, Shaik Mohammed Zakeeruddin, David Lyndon Emsley, Masaud Hassan S Almalki, Aditya Mishra, Felix Thomas Eickemeyer, Michael Allan Hope, Anurag Krishna, Zhiwen Zhou, Chenxu Zhao

The presence of defects at the interface between the perovskite film and the carrier transport layer poses significant challenges to the performance and stability of perovskite solar cells (PSCs). Addressing this issue, we introduce a dual host-guest (DHG) ...

Nature Research2024

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

Rational Design of Dinitroxide Polarizing Agents for Dynamic Nuclear Polarization to Enhance Overall NMR Sensitivity

David Lyndon Emsley, Yu Rao, Amrit Venkatesh

We evaluate the overall sensitivity gains provided by a series of eighteen nitroxide biradicals for dynamic nuclear polarization (DNP) solid-state NMR at 9.4 T and 100 K, including eight new biradicals. We find that in the best performing group the factors ...

Wiley-VCH Verlag GmbH2024

Optimal sensitivity for 1H detected relayed DNP of organic solids at fast MAS

David Lyndon Emsley, Pierrick Berruyer, Saumya Badoni

Dynamic nuclear polarization (DNP) combined with high magnetic fields and fast magic angle spinning (MAS) has opened up a new avenue for the application of exceptionally sensitive 1H NMR detection schemes to study protonated solids. Recently, it has been s ...

Academic Press Inc - Elsevier Science2024

Spiers Memorial Lecture: NMR crystallography

David Lyndon Emsley

Chemical function is directly related to the spatial arrangement of atoms. Consequently, the determination of atomic-level three-dimensional structures has transformed molecular and materials science over the past 60 years. In this context, solid-state NMR ...

2024

Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy

David Lyndon Emsley, Daria Torodii

While 1H-1H J-couplings are the cornerstone of all spectral assignment methods in solution-state NMR, they are yet to be observed in solids. Here we observe 1H-1H J-couplings in plastic crystals of (1S)-(−)-camphor in solid-state NMR at magic angle spinnin ...

Nature Research2024