Solid-state NMR spectroscopy

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While solid-liquid interfaces are ubiquitous, detecting the associated surface sites under ambient conditions remains a grand challenge. Previously, we demonstrated the hyperpolarization by Overhauser effect dynamic nuclear polarization (OE-DNP) of ligands ...

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

Apoptosis controls cell fate, ensuring tissue homeostasis and promoting disease when dysregulated. The rate-limiting step in apoptosis is mitochondrial poration by the effector B cell lymphoma 2 (BCL-2) family proteins BAK and BAX, which are activated by i ...

Purpose: Although clinical 7T MRI offers various advantages compared to lower field strengths, achieving spatially uniform flip angle distributions remains a challenge. Sampling Perfection with Application optimized Contrast using different flip angle Evol ...

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

The transition from planar to three-dimensional (3D) magnetic nanostructures represents a significant advancement in both fundamental research and practical applications, offering vast potential for next-generation technologies like ultrahigh-density stora ...

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 ...

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

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 ...

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 ...

The implementation of three-dimensional magnetic fields, such as the ones of stellarators, in the GBS code (Ricci et al 2012 Plasma Phys. Control. Fusion54 124047; Giacomin et al 2022 J. Comput. Phys.464 111294) is presented, and simulation results are dis ...

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 ...

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

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 ...

Nonreciprocal topological edge states based on external magnetic bias have been regarded as the last resort for genuine unidirectional wave transport, showing superior robustness over topological states with preserved time-reversal symmetry. However, fast ...

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

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 ...

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 ...

Solid-state NMR spectroscopy

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Surface enhanced nuclear magnetic resonance spectroscopy at solid-liquid interfaces using Overhauser dynamic nuclear polarization

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Structural basis of BAK sequestration by MCL-1 in apoptosis

Individually optimized dynamic parallel transmit pulses for 3D high‐resolution SPACE imaging at 7T

Optical Spatial Dispersion Via Wannier Interpolation

2025 roadmap on 3D nanomagnetism

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

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

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

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

Global fluid simulation of plasma turbulence in stellarators with the GBS code

Automated all-functionals infrared and Raman spectra

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Anomalous‐Chern Steering of Topological Nonreciprocal Guided Waves

Applications of the thawed Gaussian approximation to electronic spectroscopy

Iterative removal of sources to model the turbulent electromotive force

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

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