Publications related to Importance of Nuclear Quantum Effects for NMR Crystallography

Related publications (35)

Inherent Structural Descriptors Via Machine Learning

Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling techniques. Here, we prop ...

IOP Publishing Ltd2025

Programming Light Propagation for Efficient Artificial Intelligence

Ilker Oguz

Contemporary artificial intelligence (AI) models' exponentially growing complexity translates to their expanding skill sets. They can create language or image content mimicking human creativity and understanding, becoming indispensable tools in education, ...

EPFL2025

From Preprocessing to Evaluation: The Role of External Knowledge in Advancing Language Models and Machine Translation

Georgios Vernikos

Machine translation (MT) systems and language models (LMs) have demonstrated impressive performance in recent years, driven by advances in architecture, algorithms, and the scaling of parameters and training data. Despite the ability of these models to int ...

EPFL2025

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

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

Atomic-level structure determination of amorphous molecular solids by NMR

David Lyndon Emsley, Arthur César Pinon, Manuel Cordova, Pinelopi Moutzouri

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 ...

Nature Portfolio2023

Single Chip Dynamic Nuclear Polarization Microsystems

Nergiz Sahin Solmaz

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 ...

EPFL2023

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

Bálint Náfrádi

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 ...

AMER PHYSICAL SOC2023

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

Two-dimensional Pure Isotropic Proton Solid State NMR

David Lyndon Emsley, Manuel Cordova, 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

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

Anomalous Hall effect and magnetic structure of the topological semimetal (Mn0.78Fe0.22)3Ge

Jian Rui Soh, Jan Persson

Me3+8Ge, being a Weyl semimetal, shows a large anomalous Hall effect (AHE), which decreases slowly with an increase in 8 from 0.1 to 0.4. However, AHE in this compound remains significantly large in the whole range of 8 because of the robust nature of the ...

AMER PHYSICAL SOC2023

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

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

The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this broadening by inducing coherent averaging. However, even the highest spinning rates expe ...

Wiley-VCH Verlag GmbH2023

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, Federico De Biasi, Máté Visegrádi

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

Dynamic Nuclear Polarization of Inorganic Halide Perovskites

David Lyndon Emsley, Dominik Józef Kubicki, Aditya Mishra, Gabriele Stevanato, 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

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

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

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

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

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

Phenomenological theory of variational quantum ground-state preparation

Ivano Tavernelli, Giuseppe Carleo

The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver algorithm aims to prepare the ground state of a Hamiltonian exploiting para ...

Amer Physical Soc2023