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Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints
Related publications (96)
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David Lyndon Emsley, Dominik Józef Kubicki
Solid-state magic-angle spinning NMR spectroscopy is a powerful technique to probe atomic-level microstructure and structural dynamics in metal halide perovskites. It can be used to measure dopant incorporation, phase segregation, halide mixing, decomposit ...
NATURE PORTFOLIO2021Importance of Nuclear Quantum Effects for NMR Crystallography
Michele Ceriotti, Venkat Kapil, Edgar Albert Engel
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential ...
AMER CHEMICAL SOC2021Structural characterization and magnetic properties of chromium jarosite KCr3(OD)(6)(SO4)(2)
Potassium chromium jarosite, KCr3(OH)(6)(SO4)(2) (Cr-jarosite), is considered a promising candidate to display spin liquid behavior due to the strong magnetic frustration imposed by the crystal structure. However, the ground state magnetic properties have ...
ROYAL SOC CHEMISTRY2020Copper-Catalyzed 1,2-Methoxy Methoxycarbonylation of Alkenes with Methyl Formate and Synthetic Studies Towards the Total Synthesis of Koumine, Voacafricine A and Voacafricine B
The development of an unusual oxidative alkene difunctionalization using methyl formate and syn-thetic studies towards alkaloid natural products provide the basis of the thesis. The first chapter details the development of a method that forges methoxycarbo ...
EPFL2020Strain glass transition of cobalt phase in a cemented carbide
Cemented carbides are hard materials used for the fabrication of cutting tools. They consist of hard micron or sub-micron carbide grains held together in a matrix of a tough metallic binder such as cobalt. The understanding and control of cobalt characteri ...
ELSEVIER SCI LTD2020Advanced 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 ...
EPFL2019New Approaches to NMR Crystallography
The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...
EPFL2019Novel osmium(II)-cymene complexes containing curcumin and bisdemethoxycurcumin ligands
Paul Joseph Dyson, Lucinda Kate Batchelor
The first examples of (arene)Os(II) curcuminoid derivatives have been prepared and characterized. The neutral complexes [(p-cym)Os(curc)Cl] (1) and [( p-cym)Os(bdcurc)Cl] ( 2), together with the cationic derivatives [( p-cym)Os(curc)(PTA)][SO3CF3] (3) and ...
ROYAL SOC CHEMISTRY2019A 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 ...
2019Copper-Catalyzed 1,2-Methoxy Methoxycarbonylation of Alkenes with Methyl Formate
Qian Wang, Jieping Zhu, Alexandre Julien Florent Leclair, Balázs Budai
Reported here is a copper-catalyzed 1,2-methoxy methoxycarbonylation of alkenes by an unprecedented use of methyl formate as a source of both the methoxy and the methoxycarbonyl groups. This reaction transforms styrene and its derivatives into value-added ...
2019