Publication

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

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We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Implementing water recirculation in a novel portable plasma-activated water reactor enhances antimicrobial effect against Escherichia coli

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The need for sustainable and reliable decontamination methods is driven by concerns regarding antibiotic resistance, as well as environmental and cost -efficiency challenges associated with traditional methods. Plasmaactivated water (PAW) holds significant ...

Elsevier Science Sa2024

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

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The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

Iop Publishing Ltd2024

Quantifying functional group compositions of household fuel-burning emissions

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Globally, billions of people burn fuels indoors for cooking and heating, which contributes to millions of chronic illnesses and premature deaths annually. Additionally, residential burning contributes significantly to black carbon emissions, which have the ...

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Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

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Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

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

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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

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Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

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Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

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Our understanding of quantum materials is commonly based on precise determinations of their electronic spectrum by spectroscopic means, most notably angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy. Both require atomicall ...

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Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

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Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

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Impact of microwave beam scattering by density fluctuations on the electron-cyclotron power deposition profile in tokamaks

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Electron-cyclotron waves are a tool commonly used in tokamaks, in particular to drive current. Their ability to drive current in a very localized manner renders them an optimal tool for MHD mode mitigation. However, such applications require high accuracy ...

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Toward Wearable Biosensing by Spectroscopy-free Raman Shift Detection and Soft Optofluidics

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This thesis introduces spectroscopy-free Raman biosensing, which may find increasing use in the next generation of wearable devices for preventive healthcare. While wearables have made substantial advancements in detecting physical biomarkers, they have ye ...

EPFL2024