Publication

B Values as a Sensitive Measure of Steric Effects

Publications associées (31)

An Elliptic Local Problem With Exponential Decay Of The Resonance Error For Numerical Homogenization

Assyr Abdulle, Edoardo Paganoni, Doghonay Arjmand

Numerical multiscale methods usually rely on some coupling between a macroscopic and a microscopic model. The macroscopic model is incomplete as effective quantities, such as the homogenized material coefficients or fluxes, are missing in the model. These ...

SIAM PUBLICATIONS2023

Murunskite - a new class of functional material

Davor Tolj

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 - ...

EPFL2023

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High-Temperature CO2 Capture

Berend Smit, Christopher Patrick Ireland, Kevin Maik Jablonka, Susana Garcia Lopez

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as adsorbents for CO2 capture of industrial plant emissions. To aid in the design and optimization of these materials for CO2 capture at ...

AMER CHEMICAL SOC2022

Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese

Anirudh Raju Natarajan

We use density-functional theory to study the ordered states of iridium manganese, demonstrating a simple but powerful method for describing magnetic structures and the transitions among them. As an illustrative example, the coupling of magnetism and cryst ...

AMER PHYSICAL SOC2022

Diamond-Based Nanoscale Quantum Relaxometry for Sensing Free Radical Production in Cells

Hoda Shirzad, Mayeul Sylvain Chipaux

Diamond magnetometry makes use of fluorescent defects in diamonds to convert magnetic resonance signals into fluorescence. Because optical photons can be detected much more sensitively, this technique currently holds several sensitivity world records for r ...

WILEY-V C H VERLAG GMBH2022

turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

Iurii Timrov

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear spin-polarized fram ...

ELSEVIER2022

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, 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

Magnetic Resonance and Hyperpolarization Methods for Perovskite Photovoltaics

Aditya Mishra

Solid-state NMR can provide information about the atomic-level microstructure and dynamics in materials as it directly probes the local nuclear environment. In the last decade, halide perovskites have drawn intense interest because of their intriguing opto ...

EPFL2022

H-1 Hyperpolarization of Solutions by Overhauser Dynamic Nuclear Polarization with C-13-H-1 Polarization Transfer

David Lyndon Emsley, Yu Rao, Pinelopi Moutzouri, Amrit Venkatesh

Dynamic nuclear polarization (DNP) is a method that can significantly increase the sensitivity of nuclear magnetic resonance. The only effective DNP mechanism for in situ hyperpolarization in solution is Overhauser DNP, which is inefficient for H-1 at high ...

2022

H-1 Detected Relayed Dynamic Nuclear Polarization

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello, Moreno Lelli

Recently, it has been shown that methods based on the dynamics of 1 H nuclear hyperpolarization in magic angle spinning (MAS) NMR experiments can be used to determine mesoscale structures in complex materials. However, these methods suffer from low sensiti ...

2022

Canted antiferromagnetic phases in the candidate layered Weyl material EuMnSb2

Xiaoqiang Wang, Xiao Wang

EuMnSb2 is a candidate topological material which can be tuned towards a Weyl semimetal, but there are differing reports for its antiferromagnetic (AFM) phases. The coupling of bands dominated by pure Sb layers hosting topological fermions to Mn and Eu mag ...

AMER PHYSICAL SOC2022