Publication

Atomic-level structure determination of amorphous molecular solids by NMR

Publications associées (45)

Advanced Computational Methods for NMR Crystallography

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

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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 ...

2019

A Bayesian approach to NMR crystal structure determination

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Edgar Albert Engel, Federico Maria Paruzzo, Andrea Anelli

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemica ...

2019

Collections of interacting active particles, self-propelling or not, have shown remarkable phenomena including the emergence of dynamic patterns across different length scales, from animal groups to vibrated grains, microtubules, bacteria, and chemicalor f ...

2018

Tailored Polarizing Hybrid Solids with Nitroxide Radicals Localized in Mesostructured Silica Walls

David Lyndon Emsley, Geoffrey Bodenhausen, Aurélien Bornet, Sami Jannin, Basile Vuichoud, Pierrick Berruyer, Mathieu Baudin, David Benjamin Roger Antoine Gajan, David Baudouin, Matthieu Cavaillès

Hyperpolarization by dynamic nuclear polarization relies on the microwave irradiation of paramagnetic radicals dispersed in molecular glasses to enhance the nuclear magnetic resonance (NMR) signals of target molecules. However, magnetic or chemical interac ...

2017

First-principles investigation of phase stability in the Mg-Sc binary alloy

Anirudh Raju Natarajan

The recent discovery of shape memory behavior in Mg-Sc alloys has opened the door to the possibility of lightweight shape memory alloys. Very little is known, however, about martensitic phase transformations or about equilibrium phase stability in this all ...

APS2017

We investigate the properties of electronic states and optical transitions in hexagonal GaAs quantum dots within Al0.3Ga0.7As nanowires, grown in axial direction [111]. Such dots are particularly interesting due to their high degree of symmetry. A streamli ...

Amer Physical Soc2015

Solid-State Dynamic Nuclear Polarization at 9.4 and 18.8 T from 100 K to Room Temperature

David Lyndon Emsley, Aaron James Rossini, Moreno Lelli, David Benjamin Roger Antoine Gajan

Efficient dynamic nuclear Efficient dynamic nuclear polarization (DNP) in solids, which enables very high sensitivity NMR experiments, is currently limited to temperatures of around 100 K and below. Here we show how by choosing an adequate solvent, 1H cros ...

Amer Chemical Soc2015

'Seeing' Atoms: The Crystallographic Revolution

Dieter Schwarzenbach

Laue's experiment in 1912 of the diffraction of X-rays by crystals led to one of the most influential discoveries in the history of science: the first determinations of crystal structures, NaCl and diamond in particular, by W. L. Bragg in 1913. For the fir ...

Swiss Chemical Soc2014

Exciton localization and drift in tailored-potential quantum nanowires

Elyahou Kapon, Alok Rudra, Justyna Szeszko

Exciton recombination dynamics in tailored-potential, site-controlled AlGaAs quantum wires (QWRs) are studied. Time-resolved photoluminescence spectra evidence exciton localization in weakly disordered "uniform" QWRs, whereas deterministic bandgap grading ...

American Institute of Physics2014

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