Publications related to Experimental evidence of librational vibrations determining the stability of calcium borohydride

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Nature-Inspired Stalactite Nanopores for Biosensing and Energy Harvesting

Aleksandra Radenovic, Mukeshchand Thakur, Andrey Chernev, Vasily Artemov, Lucie Navratilova, Nianduo Cai, Yunfei Teng, Tzu-Heng Chen

Nature provides a wide range of self-assembled structures from the nanoscale to the macroscale. Under the right thermodynamic conditions and with the appropriate material supply, structures like stalactites, icicles, and corals can grow. However, the natur ...

WILEY-V C H VERLAG GMBH2023

Effect of Matrix Composition and Thermodynamic Properties on Virus Persistence in Respiratory Droplets

Athanasios Nenes, Tamar Kohn, Aline Laetitia Schaub, Shannon Christa David, Laura José Costa Henriques

It is now well-established that respiratory viruses can be transmitted by the airborne route, yet the parameters modulating the infectivity of viruses in aerosol particles are poorly understood. Through a combined experimental and computational approach, w ...

2023

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Lorenzo Monacelli

The atomic motion controls important properties of materials, such as thermal transport, phase transitions, and vibrational spectra. However, simulating the ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at low te ...

AMER PHYSICAL SOC2023

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Cavity Quantum Electrodynamics with strongly correlated fermions

Kevin Etienne Robert Roux

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022

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Methylidyne, CH(ads), adsorbed on a Pt(211) surface and its interaction with chemisorbed hydrogen atoms was studied by reflection absorption infrared spectroscopy (RAIRS). Methylidyne was formed on Pt(211) by methane dissociation from a molecular beam foll ...

2022

On the Application of Small-Scale Turbines in Industrial Steam Networks

François Maréchal, Jürg Alexander Schiffmann, Ivan Daniel Kantor, Ansgar Weickgenannt

This study investigates the technical and economic feasibility of replacing throttling valves with smale-scale, oil-free turbomachinery in industrial steam networks. This is done from the perspective of the turbomachine, which has to be integrated into a n ...

2021

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

Characterising Structure and Stability of Materials using Machine Learning

Andrea Anelli

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

EPFL2020

Experimental evidence of librational vibrations determining the stability of calcium borohydride

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Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Nature-Inspired Stalactite Nanopores for Biosensing and Energy Harvesting

Effect of Matrix Composition and Thermodynamic Properties on Virus Persistence in Respiratory Droplets

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Cavity Quantum Electrodynamics with strongly correlated fermions

On the Application of Small-Scale Turbines in Industrial Steam Networks

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Characterising Structure and Stability of Materials using Machine Learning

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Nature-Inspired Stalactite Nanopores for Biosensing and Energy Harvesting

Effect of Matrix Composition and Thermodynamic Properties on Virus Persistence in Respiratory Droplets

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

On the Application of Small-Scale Turbines in Industrial Steam Networks

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Cavity Quantum Electrodynamics with strongly correlated fermions

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Characterising Structure and Stability of Materials using Machine Learning