Publications related to Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Related publications (38)

Electronic structure of Bi2 Ir2 O7 probed by resonant inelastic x-ray scattering at the oxygen K edge: Metallicity, hybridization, and electronic correlations

The electronic structure of metallic Bi2Ir2O7 has been investigated by a combination of soft x-ray absorption spectroscopy, x-ray emission spectroscopy (XES), and resonant inelastic x-ray scattering (RIXS) in the vicinity of the oxygen K edge. The O K-edge ...

2025

Half-Sandwich Ruthenium and Osmium Complexes with Hydrazinocurcuminoid-like Ligands

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Kseniya Aleksandrovna Glinkina

Ruthenium and osmium half-sandwich complexes with hydrazinocurcuminoid ligands, 4,4′-((1E,1′E)-(1-(pyridin-2-yl)-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl))bis-(2-methoxyphenol) (HZPcurc) and 4,4′-((1E,1′E)-(1-(pyridin-2-yl)-1H-pyrazole-3,5-diyl)bis(ethene- ...

American Chemical Society (ACS)2025

Representing and machine learning complex electronic-structure properties of materials

Austin Jacob Zadoks

The rise of high-throughput first-principles calculations of materials since the turn of the millennium has gifted the fields of physics, quantum chemistry, and materials science with a mountainous and ever-growing pile of data ready to be mined for hidden ...

EPFL2025

Electron trapping in gyrotron electron guns: Validation of the FENNECS code with the T-REX experiment

Guillaume Michel Le Bars, Timothy Goodman, Stefano Alberti, Jean-Philippe Hogge, Mario Ludovico Podesta, Joaquim Loizu Cisquella, Jérémy Genoud, Falk Hans Braunmüller, Francesco Romano, Pierrick Paul Louis Giroud-Garampon

Gyrotrons are essential devices for the development of nuclear fusion, but their design and reliable operation still present numerous challenges. In particular, certain gyrotrons encounter issues related to trapped electron clouds in the magnetron injectio ...

AIP Publishing2025

Catalytic and stoichiometric stepwise conversion of side-on bound dinitrogen to ammonia mediated by a uranium complex

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Lucile Sylvie Danielle Chatelain

The well-defined catalytic conversion of dinitrogen (N2) to ammonia (NH3) by molecular complexes is of fundamental interest and important for providing an atomic-level understanding of reactivity that can be related to industrial and biological nitrogen-fi ...

2025

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics

Roya Moghaddasi Fereidani

Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's original local harmonic method, the variational Gaussian wavepacket dynamics ...

Aip Publishing2024

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

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Ab initio study of water dissociation on a charged Pd(111) surface

Guoyuan Liu

The interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this paper, we address the water dissociation reaction on a Pd(111) electr ...

2023

Coupled Rotary and Oscillatory Motion in a Second-Generation Molecular Motor Pd Complex

Lukas Pfeifer

Molecular machines offer many opportunities for the development of responsive materials and introduce autono-mous motion in molecular systems. While basic molecular switches and motors carry out one type of motion upon being exposed to an external stimulus ...

AMER CHEMICAL SOC2023

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

Formation Mechanism of Elemental Te Produced in Tellurite Glass Systems by Femtosecond Laser Irradiation

Yves Bellouard, Gözden Torun

The formation of elemental trigonal tellurium (t-Te) on tellurite glass surfaces exposed to femtosecond laser pulses is discussed. Specifically, the underlying elemental crystallization phenomenon is investigated by altering laser parameters in common tell ...

Wiley2023

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Ganna Gryn'ova, Juliette Veronique Schleicher

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Michael John Willatt, Jigyasa Nigam

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

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

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023