Publications associées à Unexpected Indirect Dynamics in Base-Induced Elimination

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

Alfredo Pasquarello, Thomas Bischoff, Aleksei Tal

We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...

National Academy of Sciences2024

DBFS: Dynamic Bitwidth-Frequency Scaling for Efficient Software-defined SIMD

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Machine learning algorithms such as Convolutional Neural Networks (CNNs) are characterized by high robustness towards quantization, supporting small-bitwidth fixed-point arithmetic at inference time with little to no degradation in accuracy. In turn, small ...

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Advanced control strategies to exploit the hydropower potential enhancing ancillary services provision to the power system

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EPFL2024

'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

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In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...

Iop Publishing Ltd2024

Heuristic Estimation of the Vacuum Energy Density of the Universe: Part II-Analysis Based on Frequency Domain Electromagnetic Radiation

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In Part I of this paper, an inequality satisfied by the vacuum energy density of the universe was derived using an indirect and heuristic procedure. The derivation is based on a proposed thought experiment, according to which an electron is accelerated to ...

2024

Green hydrogen production using Shewanella oneidensis MR-1 bioanode and cuprous oxide-based photocathode

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Vapor compression and energy dissipation in a collapsing laser-induced bubble

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The composition of the gaseous phase of cavitation bubbles and its role on the collapse remains to date poorly understood. In this work, experiments of single cavitation bubbles in aqueous ammonia serve as a novel approach to investigate the effect of the ...

Aip Publishing2024

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

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The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

Self-catalysed frontal polymerisation enables fast and low-energy processing of fibre reinforced polymer composites

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Frontal polymerisation has the potential to bring unprecedented reductions in energy demand and process time to produce fibre reinforced polymer composites. Production of epoxy-based fibre reinforced polymer parts with high fibre volume content, commonly e ...

2024

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

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In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

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Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

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Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

2024

Higher-order moments of the elliptic flow distribution in PbPb collisions at √sNN=5.02 TeV

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Global fluid simulations of plasma turbulence in stellarators

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In order to cope with the decarbonization challenge faced by many countries, fusion is one of the few alternatives to fossil fuels for the production of electricity. Two devices invented in the middle of the previous century have emerged as the most promis ...

EPFL2024

On Multiphysical Couplings in Energy Geotechnics: Relevance and Applications

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Energy Geotechnics includes several applications related to the recovery and storage of energy from and into the ground, energy transportation, and the management of waste and carbon dioxide generated from energy use. These applications often involve the n ...

Wei Wu, Universität für Bodenkultur2023

Leveraging industrial biorefineries for the energy transition

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Biorefineries hold the potential to provide products and energy carriers at reduced environmental impact compared to their fossil-based counterparts. Thus, they can contribute to the decarbonization of sectors in which electrification of demands is challen ...

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Renewable Energy Integration and Waste Heat Recovery for the Production of Sustainable Jet Fuel and Decarbonization of Industrial Heating Applications

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The process synthesis and optimization methods used in this work include simulation of biomass gasification, hydrogen and synthetic natural gas production, and jet fuel production via a Fisher Tropsch unit. An energy integration approach, carried out by th ...

American Institute of Chemical Engineering2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

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Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

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Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors

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Barium zirconium sulfide (BaZrS3) is an earth-abundant and environmentally friendly chalcogenide perovskite with promising properties for various energy conversion applications. Recently, sulfurization of oxide precursors has been suggested as a viable sol ...

IOP Publishing Ltd2023

Hypervalent Iodine: New Reagents and Functionalization of Peptides

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Alkynes are found in a multitude of natural or synthetic bioactive compounds. In addition to the capacity of these chemical motifs to impact the physicochemical properties of a molecule of interest, the well-established reactivity of alkynes makes them ide ...

EPFL2023