Publication

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

Publications associées (31)

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Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...

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Driven by the need for more efficient and seamless integration of physical models and data, physics -informed neural networks (PINNs) have seen a surge of interest in recent years. However, ensuring the reliability of their convergence and accuracy remains ...

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Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

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Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

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When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

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Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

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Atomic-level structure determination of amorphous molecular solids by NMR

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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 ...

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Chemical Shift-Dependent Interaction Maps in Molecular Solids

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Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

AMER CHEMICAL SOC2023

Anomalous Hall effect and magnetic structure of the topological semimetal (Mn0.78Fe0.22)3Ge

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Me3+8Ge, being a Weyl semimetal, shows a large anomalous Hall effect (AHE), which decreases slowly with an increase in 8 from 0.1 to 0.4. However, AHE in this compound remains significantly large in the whole range of 8 because of the robust nature of the ...

AMER PHYSICAL SOC2023