Publications related to The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

David Lyndon Emsley, Albert Hofstetter, Manuel Cordova, Martins Balodis

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Robust Interfacial Modifier for Efficient Perovskite Solar Cells: Reconstruction of Energy Alignment at Buried Interface by Self-Diffusion of Dopants

Mohammad Khaja Nazeeruddin, Jianxing Xia

The under-coordinated defects within perovskite and its relevant interfaces always attract and trap the free carriers via the electrostatic force, significantly limiting the charge extraction efficiency and the intrinsic stability of perovskite solar cells ...

WILEY-V C H VERLAG GMBH2022

Nuclear Excitation by Free Muon Capture

Fabrizio Carbone, Ivan Madan, Simone Gargiulo

Efficient excitation of nuclei via exchange of a real or virtual photon has a fundamental importance for nuclear science and technology development. Here, we present a mechanism of nuclear excitation based on the capture of a free muon into the atomic orbi ...

AMER PHYSICAL SOC2022

Structure determination of an amorphous drug through large-scale NMR predictions

David Lyndon Emsley, Pierrick Berruyer, Albert Hofstetter, Manuel Cordova, Federico Maria Paruzzo, Bruno Simões de Almeida, Martins Balodis

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

Nature Research2021

Hyperpolarization of inorganic solids

Snaedis Björgvinsdóttir

Solid-state NMR can provide information about the atomic level structure and dynamics of materials. It directly probes symmetry and structure at nuclear sites, and is especially useful for investigation of disordered or amorphous solids that lack long rang ...

EPFL2020

Static and dynamic properties of non-collinear quantum antiferromagnets explored by neutron scattering

Luc Testa

This thesis is devoted to the investigation of static and dynamic properties of two different sets of quantum magnets with neutron scattering techniques and the help of linear spin wave theory. Both systems are copper-based with spin-1/2, which makes them ...

EPFL2021

Bulk Hyperpolarization of Inorganic Materials

David Lyndon Emsley, Snaedis Björgvinsdóttir

Solid-state NMR spectroscopy is a well-established method to obtain atomic-level information about the structure of inorganic materials, but its use is often limited by low sensitivity. We review how solvent generated dynamic nuclear polarization can be us ...

2021

Tunneling processes through magnetic impurities on superconducting surfaces: Yu-Shiba-Rusinov states and the Josephson effect

Haonan Huang

Magnetic impurities generate a wealth of phenomena on surfaces. On metals, conducting electrons screen the magnetic moment giving rise to the Kondo effect. On superconductors, the Yu-Shiba-Rusinov (YSR) states emerge inside the superconducting gap due to t ...

EPFL2021

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021