The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

Publications associées (32)

Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

In this thesis, we exploited optical and X-ray pump-probe methods in a synergistic approach to study the interplay of the electronic, spin and structural degrees of freedom in two class of complex systems relevant for solar energy conversion applications: ...

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Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

Oliviero Cannelli

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

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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 ...

2020

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate

David Lyndon Emsley, Karen Scrivener, Paul Bowen, Pierrick Berruyer, Brennan James Walder, Pinelopi Moutzouri, Aslam Kunhi Mohamed, Jirawan Siramanont, Maya Nicole Harris, Mattia Negroni

Despite use of blended cements containing significant amounts of aluminum for over 30 years, the structural nature of aluminum in the main hydration product, calcium aluminate silicate hydrate (C-A-S-H), remains elusive. Using first-principles calculations ...

2020

B(0)shimming for in vivo magnetic resonance spectroscopy: Experts' consensus recommendations

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Magnetic resonance spectroscopy (MRS) and spectroscopic imaging (MRSI) allow the chemical analysis of physiological processes in vivo and provide powerful tools in the life sciences and for clinical diagnostics. Excellent homogeneity of the static B(0)magn ...

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Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Oleg Yazyev, Ravi Yadav, Michele Pizzochero

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

IOP PUBLISHING LTD2020

Magnetic resonance spectroscopy in the rodent brain: Experts' consensus recommendations

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In vivo MRS is a non-invasive measurement technique used not only in humans, but also in animal models using high-field magnets. MRS enables the measurement of metabolite concentrations as well as metabolic rates and their modifications in healthy animals ...

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Machine-Learning of Atomic-Scale Properties Based on Physical Principles

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We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

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Coherent Epitaxial Semiconductor-Ferromagnetic Insulator InAs/EuS Interfaces: Band Alignment and Magnetic Structure

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Hybrid semiconductor-ferromagnetic insulator heterostructures are interesting due to their tunable electronic transport, self-sustained stray field, and local proximitized magnetic exchange. In this work, we present lattice-matched hybrid epitaxy of semico ...

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FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

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We present a fragment-based decomposition analysis tool (FB-ECDA) for the electronic coupling of charge transfer processes. This tool provides insight on the sophisticated relationship between molecular packing, electronic coupling, and the molecular trans ...

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Advanced Computational Methods for NMR Crystallography

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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 ...

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