Publications associées à Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux, Arslan Mazitov

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

A Combination Technique for Optimal Control Problems Constrained by Random PDEs

Fabio Nobile, Tommaso Vanzan

We present a combination technique based on mixed differences of both spatial approximations and quadrature formulae for the stochastic variables to solve efficiently a class of optimal control problems (OCPs) constrained by random partial differential equ ...

2024

A Streamline Upwind Petrov-Galerkin Reduced Order Method for Advection-Dominated Partial Differential Equations Under Optimal Control

Gianluigi Rozza, Fabio Zoccolan

In this paper we will consider distributed Linear-Quadratic Optimal Control Problems dealing with Advection-Diffusion PDEs for high values of the Peclet number. In this situation, computational instabilities occur, both for steady and unsteady cases. A Str ...

Walter De Gruyter Gmbh2024

Chalcogen bonding catalysis

Jieping Zhu

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

Royal Society of Chemistry2024

Graph generative deep learning models with an application to circuit topologies

Igor Krawczuk

Modern integrated circuits are tiny yet incredibly complex technological artifacts, composed of millions and billions of individual structures working in unison. Managing their complexity and facilitating their design drove part of the co-evolution of mode ...

EPFL2024

The simultaneous Selective Catalytic Reduction of N2O and NO over Fe-exchanged zeolites

Filippo Buttignol

Iron-exchanged zeolites are industrial heterogeneous catalysts deployed to remediate anthropogenic emissions of both nitrous oxide (N2O) and nitrogen oxides (NOx = NO + NO2). Despite the extensive scientific attention received, limited knowledge is availab ...

EPFL2024

Live-cell imaging powered by computation

Suliana Manley, Florian Jug

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Nature Portfolio2024

Heterogeneous catalysis via light-heat dual activation: A path to the breakthrough in C1 chemistry

Bingqiao Xie

A hybrid photothermal catalytic system, which combines both the photochemical (light) and thermal (heat) activation pathways over a bifunctional catalyst, has demonstrated remarkable levels of reaction activity and selectivity when compared with individual ...

Cell Press2024

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

Sophia Haussener, Etienne Boutin

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

FETCH: A Fast and Efficient Technique for Channel Selection in EEG Wearable Systems

David Atienza Alonso, Amir Aminifar, Alireza Amirshahi, José Angel Miranda Calero, Jonathan Dan

The rapid development of wearable biomedical systems now enables real-time monitoring of electroencephalography (EEG) signals. Acquisition of these signals relies on electrodes. These systems must meet the design challenge of selecting an optimal set of el ...

2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

A Comparative Analysis of Tools & Task Types for Measuring Computational Problem-Solving

Engin Walter Bumbacher, Jérôme Guillaume Brender, Richard Lee Davis

How to measure students' Computational Problem-Solving (CPS) competencies is an ongoing research topic. Prevalent approaches vary by measurement tools (e.g., interactive programming, multiple-choice tests, or programming-independent tests) and task types ( ...

Association for Computing Machinery2024

Error estimates for SUPG-stabilised Dynamical Low Rank Approximations

Fabio Nobile, Thomas Simon Spencer Trigo Trindade

We perform an error analysis of a fully discretised Streamline Upwind Petrov Galerkin Dynamical Low Rank (SUPG-DLR) method for random time-dependent advection-dominated problems. The time integration scheme has a splitting-like nature, allowing for potenti ...

Springer Nature Switzerland2025

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Lijing Xin, Songi Lim, Daniel Wenz, Mark Stephan Widmaier

A new and efficient magnetisation transfer P-31 magnetic resonance fingerprinting (MT-P-31-MRF) approach is introduced to measure the creatine kinase metabolic rate kCK

{k}_{\mathrm{CK}}

between phosphocreatine (PCr) and adenosine triphosphate (ATP) i ...

WILEY2023

Reactivity of Bromine Radical with Dissolved Organic Matter Moieties and Monochloramine: Effect on Bromate Formation during Ozonation

Urs von Gunten, Sung Eun Lim

Bromine radical (Br center dot) has been hypothesized to be a key intermediate of bromate formation during ozonation. Once formed, Br center dot further reacts with ozone to eventually form bromate. However, this reaction competes with the reaction of Br c ...

AMER CHEMICAL SOC2023

New Cu (I) complexes as catalyst for "click" reaction: An experimental and computational study

Farzaneh Fadaei Tirani

In this work, two novel well-defined Cu (I) complexes of a Schiff base ligand are described. For this purpose, N, N '-bis (trans-cinnamaldehyde) ethylenediimine [C20H20N2] (L) and Cu (I) complex of the type [CuC20H20N2)PPh3Cl] (C1) and [Cu(C20H20N2)PPh3Br] ...

WILEY2023

Linear Recursive State Estimation of Hybrid and Unbalanced AC/DC Micro-Grids using Synchronized Measurements

Mario Paolone, Willem Lambrichts

In this paper, we present an exact (i. e. non-approximated) and linear measurement model for hybrid AC/DC microgrids for recursive state estimation (SE). More specifically, an exact linear model of a voltage source converter (VSC) is proposed. It relies on ...

New York2023

Homogeneous catalysis with nitrous oxide

Kay Severin

Nitrous oxide (N2O; ‘laughing gas’) is a powerful oxidant, but chemical transformations are hampered by the inert character of this gas. Recent advances in using N2O as an oxidant in metal-catalyzed reactions are discussed. The focus will be on reactions t ...

2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Modeling high-entropy transition metal alloys with alchemical compression

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...

AMER PHYSICAL SOC2023