Publications related to Structural Studies of the Ionic Liquid 1-Ethyl-3-methylimidazolium Tetrafluoroborate in Dichloromethane Using a Combined DFT-NMR Spectroscopic Approach

Quantification of Native Lignin Structural Features with Gel-Phase 2D-HSQC0 Reveals Lignin Structural Changes During Extraction

Our ability to study and valorize the lignin fraction of biomass is hampered by the fundamental and still unmet challenge of precisely quantifying native lignin's structural features. Here, we developed a rapid elevated-temperature H-1-C-13 Heteronuclear S ...

Wiley-VCH Verlag GmbH2024

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Sofie Janas, Ellen Fogh, Paola Caterina Forino

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Amer Physical Soc2024

Optimal sensitivity for 1H detected relayed DNP of organic solids at fast MAS

David Lyndon Emsley, Pierrick Berruyer, Saumya Badoni

Dynamic nuclear polarization (DNP) combined with high magnetic fields and fast magic angle spinning (MAS) has opened up a new avenue for the application of exceptionally sensitive 1H NMR detection schemes to study protonated solids. Recently, it has been s ...

Academic Press Inc - Elsevier Science2024

Magic Angle Spinning Solid-State 13C Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor-Chromophore-Acceptor System at 9.4 T

David Lyndon Emsley, Michael Allan Hope, Máté Visegrádi, Federico De Biasi

Solid-state photochemically induced dynamic nuclear polarization (photo-CIDNP) is a nuclear magnetic resonance spectroscopy technique in which nuclear spin hyperpolarization is generated upon optical irradiation of an appropriate donor-acceptor system. Unt ...

Amer Chemical Soc2024

129Xe Dynamic Nuclear Polarization Demystified: The Influence of the Glassing Matrix on the Radical Properties

Rolf Gruetter, Jean-Noël Hyacinthe, Andrea Capozzi, Thanh Phong Kevin Lê, Emma Linnea Wiström

129Xe dissolution dynamic nuclear polarization (DNP) is a controversial topic. The gold standard technique for hyperpolarized xenon magnetic resonance imaging (MRI) is spin exchange optical pumping, which received FDA approval in 2022. Nevertheless, the ve ...

2024

High brightness neutron source optimized for very high pulsed magnetic field experiments

Mina Akhyani

Conducting neutron scattering experiments in the presence of high pulsed magnetic fields, namely above 40 T, provides valuable information about the magnetic structures of materials. However, these experiments are challenging and time-consuming because the ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Harald Brune, Hao Yin, Wei Fang

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

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

Manuel Cordova

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 ...

EPFL2023

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

Dominik Józef Kubicki, David Lyndon Emsley, Yu Rao, Amrit Venkatesh, Federico De Biasi

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 ...

Wiley-VCH Verlag GmbH2023

Hierarchy of the Components in Spray-Dried, Protein-Excipient Particles Using DNP-Enhanced NMR Spectroscopy

David Lyndon Emsley, Baptiste Busi, Pierrick Berruyer, Andrea Bertarello

Protein-based drugs are becoming increasingly important, but there are challenges associated with their formulation (for example, formulating stable inhalable aerosols while maintaining the proper long-term stability of the protein). Determining the morpho ...

Amer Chemical Soc2023

Two-dimensional Pure Isotropic Proton Solid State NMR

Manuel Cordova, David Lyndon Emsley, Pinelopi Moutzouri, Bruno Simões de Almeida, Daria Torodii

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 ...

Wiley-VCH Verlag GmbH2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Robust gamma-aminobutyric acid and energy metabolism measurements by proton and phosphorus magnetic resonance spectroscopy and fingerprinting

Songi Lim

Magnetic resonance spectroscopy (MRS) is the only technique that can detect endogenous metabolites directly and non-invasively in vivo. It allows to identify different metabolites and analyze the dynamic neurochemical processes in the brain, skeletal muscl ...

EPFL2023

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

Bruno Simões de Almeida

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 ...

EPFL2023

Dynamic Nuclear Polarization of Inorganic Halide Perovskites

Dominik Józef Kubicki, David Lyndon Emsley, Gabriele Stevanato, Aditya Mishra, Michael Allan Hope

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 ...

2023

Barriers to resolution in 1H NMR of rotating solids

David Lyndon Emsley, Pinelopi Moutzouri, Bruno Simões de Almeida, Daria Torodii

The role of 1H solid-state NMR in structure elucidation of solids is becoming more preponderant, particularly as faster magic-angle spinning rates (MAS) become available which improve 1H detected assignment strategies. However, current 1H spectral resoluti ...

Academic Press Inc - Elsevier Science2023