Publications de David Lyndon Emsley

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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 ...

Most of our understanding of chemistry derives from atomic-level structures obtained with single-crystal X-ray diffraction. Metal centers in X-ray structures of small organometallic or coordination complexes are often extremely well-defined, with errors in ...

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

Determining atomic-level characteristics of molecules on two-dimensional surfaces is one of the fundamental challenges in chemistry. High-resolution nuclear magnetic resonance (NMR) could deliver rich structural information, but its application to two-dime ...

We report dynamic nuclear polarization (DNP)-enhanced magic-angle spinning (MAS) NMR spectroscopy in viral capsids from HIV-1 and bacteriophage AP205. Viruses regulate their life cycles and infectivity through modulation of their structures and dynamics. W ...

Dynamic Nuclear Polarization (DNP) can significantly enhance the sensitivity of solid-state NMR. In DNP, microwave irradiation induces polarization transfer from unpaired electron spins to 1H nuclear spins via hyperfine couplings and spin-diffusion. The st ...

Isotopic enrichment of Si-29 and DNP-enhanced NMR spectroscopy are combined to determine the detailed surface structure of a silicated alumina catalyst. The significant sensitivity enhancement provided by DNP is vital to the acquisition of multinuclear and ...

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 ...

Efforts to tune the bulk physical properties of concrete are hindered by a lack of knowledge related to the atomic-level structure and growth of calcium silicate hydrate phases, which form about 50-60% by volume of cement paste. Here we describe the first ...

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. ...

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

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 ...

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 ...

In the raser effect, a sample spontaneously emits continuous radiofrequency radiation, allowing exceptionally narrow NMR line widths to be recorded without applying pulses. To achieve this phenomenon, a large negative magnetization must be induced, which w ...

In bacteria, nucleoid associated proteins (NAPs) take part in active chromosome organization by supercoil management, three-dimensional DNA looping and direct transcriptional control. Mycobacterial integration host factor (mIHF, rv1388) is a NAP restricted ...

The use of small rotors capable of very fast magic-angle spinning (MAS) in conjunction with proton dilution by perdeuteration and partial reprotonation at exchangeable sites has enabled the acquisition of resolved, proton detected, solid-state NMR spectra ...

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 ...

Hyperpolarization of substrates for magnetic resonance spectroscopy (MRS) and imaging (MRI) by dissolution dynamic nuclear polarization (D-DNP) usually involves saturating the ESR transitions of polarizing agents (PAs; e.g., persistent radicals embedded in ...

A method for the preparation of a hyperpolarized solution of molecules comprises the steps: 1) suspending or coating of a micro-particulate matrix, which is comprising or consisting of the molecules, with a glass-forming solution or suspension comprising a ...

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 ...

David Lyndon Emsley

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

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

One- and Two-Dimensional High-Resolution NMR from Flat Surfaces

Dynamic Nuclear Polarization Magic-Angle Spinning Nuclear Magnetic Resonance Combined with Molecular Dynamics Simulations Permits Detection of Order and Disorder in Viral Assemblies

Efficient DNP at high fields and fast MAS with antenna-sensitized dinitroxides

Determining the Surface Structure of Silicated Alumina Catalysts via Isotopic Enrichment and Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy

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

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

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

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

H-1 Detected Relayed Dynamic Nuclear Polarization

Atomic-level structure determination of amorphous molecular solids by NMR

A Magic Angle Spinning Activated O-17 DNP Raser

Structural and DNA binding properties of mycobacterial integration host factor mIHF

Sensitivity and resolution of proton detected spectra of a deuterated protein at 40 and 60 kHz magic-angle-spinning

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

Hybrid polarizing solids for pure hyperpolarized liquids through dissolution dynamic nuclear polarization

Transportable long-lived hyperpolarized samples

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