A Bayesian approach to NMR crystal structure determination

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

High-level waste, stemming from nuclear electricity generation poses significant environmental and safety concerns. Currently, high-level wastes are stored in interim facilities needing constant monitoring and waiting for a definitive solution. Deep geolog ...

For the dimensioning and assessment of structures, it is common practice to compare action effects with sectional resistances. Extensive studies have been performed to quantify the model uncertainty on the resistance side. However, for statically indetermi ...

Whereas the ability of deep networks to produce useful predictions on many kinds of data has been amply demonstrated, estimating the reliability of these predictions remains challenging. Sampling approaches such as MC-Dropout and Deep Ensembles have emerge ...

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Battery research often encounters the challenge of determining chemical information, such as composition and elemental oxidation states, of a layer buried within a cell stack in a non-destructive manner. Spectroscopic techniques based on X-ray emission or ...

One key bottleneck of solid-state NMR spectroscopy is that H-1 NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We have recently suggested a new approach to tackle this problem. More specifica ...

Recently, there has been an arms race of pose forecasting methods aimed at solving the spatio-temporal task of predicting a sequence of future 3D poses of a person given a sequence of past observed ones. However, the lack of unified benchmarks and limited ...

The physical properties of many modern multi-component materials are determined by their internal microstructure. Tools capable of characterizing complex nanoscale architectures in composite materials are, therefore, essential to design materials with targ ...

In solid-state NMR, homonuclear dipolar couplings contribute greatly to the broadening of 1H spectral line shapes. Even at the fastest magic-angle spinning rates (MAS) available today [100-150kHz], the linewidths still extend over several hundred Hertz, li ...

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

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 ...

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 ...

Nuclear magnetic resonance (NMR) methods are powerful tools employed in many fields, including physics, chemistry, material science, biology, and medicine. The use of NMR methodologies in an even wider range of applications is often hindered by the relativ ...

We report a combined polarized and unpolarized neutron diffraction study on a multiferroic Sr2CoSi2O7 (SCSO) single crystal below and above the antiferromagnetic ordering temperature TN = 6.5 K. Unpolarized neutron diffraction measurements at 15 K confirm ...

The intrinsic low sensitivity of nuclear magnetic resonance (NMR) experiments limits their utility for structure determination of materials. Dynamic nuclear polarization (DNP) under magic angle spinning (MAS) has shown tremendous potential to overcome this ...

A Bayesian approach to NMR crystal structure determination

Chat with Graph Search

A FEM modelling workflow to simulate THM effects in the rock around nuclear waste packages

Model uncertainties in action effects and load bearing capacity calculation in statically indeterminate reinforced concrete structures

ZigZag: Universal Sampling-free Uncertainty Estimation Through Two-Step Inference

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Overcoming the probing-depth dilemma in spectroscopic analyses of batteries with muon-induced X-ray emission (MIXE)

Two-dimensional Pure Isotropic Proton Solid State NMR

Toward Reliable Human Pose Forecasting With Uncertainty

Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization

Development of strategies to improve 1H resolution in NMR of solids at 100 kHz magic-angle spinning

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Murunskite - a new class of functional material

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Atomic-level structure determination of amorphous molecular solids by NMR

Single Chip Dynamic Nuclear Polarization Microsystems

Magnetic structure of the two-dimensional XY antiferromagnet Sr2CoSi2O7 studied using single-crystal neutron diffraction

Dynamic Nuclear Polarization of Inorganic Halide Perovskites