Publications related to Alkynylation of Thiols with Ethynylbenziodoxolone (EBX) Reagents: alpha- or beta- pi-Addition?

Live-cell imaging powered by computation

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

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

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

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

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

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

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

Testing lepton flavour universality in $B^+\to K^+\pi^+\pi^-\ell^+\ell^-$ decays with LHCb

Sara Celani

This PhD thesis aims at testing one of the fundamental properties of the Standard Model (SM) of particle physics: the lepton flavour universality (LFU), which states that

W

and

Z

bosons are equally coupled to the three lepton generations. In this work, ...

EPFL2023

Stochastic adaptive resampling for the estimation of discrete choice models

Michel Bierlaire, Nicola Marco Ortelli, Matthieu Marie Cochon de Lapparent

In the field of choice modeling, the availability of ever-larger datasets has the potential to significantly expand our understanding of human behavior, but this prospect is limited by the poor scalability of discrete choice models (DCMs): as sample sizes ...

2023

Hardware-Software co-design Methodologies for Edge AI Optimization

Flavio Ponzina

ML-based edge devices may face memory and computational errors that affect applications' reliability and performance. These errors can be the result of particular working conditions (e.g., radiation areas in physical experiments or avionics) or could be th ...

EPFL2023

Search for Higgs boson pairs decaying to WWWW, WW*ττ, and ττττ in proton-proton collisions at √s=13 TeV

Rakesh Chawla, Arvind Shah, Andrea Rizzi, Matthias Finger, Federica Legger, Sun Hee Kim, Jian Zhao, João Miguel das Neves Duarte, Tagir Aushev, Hua Zhang, Alexis Kalogeropoulos, Yixing Chen, Tian Cheng, Ioannis Papadopoulos, Gabriele Grosso, Valérie Scheurer, Meng Xiao, Maren Tabea Meinhard, Qian Wang, Michele Bianco, Varun Sharma, Jessica Prisciandaro, Joao Varela, Sourav Sen, Ashish Sharma, Seungkyu Ha, David Vannerom, Csaba Hajdu, Sanjeev Kumar, Sebastiana Gianì, Kun Shi, Abhisek Datta, Guido Andreassi, Miao Hu, Siyuan Wang, Muhammad Waqas, Anton Petrov, Jian Wang, Yi Zhang, Lei Zhang, Muhammad Ansar Iqbal, Yong Yang, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

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

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

Exploring the potential of FCC-hh to search for particles from B mesons

Alexey Boyarsky, Lesya Shchutska

The Future Circular Collider (FCC-hh) is a proposed successor of the Large Hadron Collider (LHC). FCC-hh would push both the energy and intensity frontiers of searches for new physics particles. In particular, due to higher energy and luminosity than at th ...

Springer Nature2022

Numerical simulations of gas puff imaging using a multi-component model of the neutral-plasma interaction in the tokamak boundary

Paolo Ricci

A three-dimensional simulation of gas puff imaging (GPI) diagnostics is carried out by using a self-consistent multi-component model of the neutral-plasma interaction. The simulation, based on the drift-reduced Braginskii model for the plasma and a kinetic ...

AIP Publishing2022

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

Multi-physics modeling of VVERs with high fidelity high-resolution codes

Marianna Papadionysiou

The calculations performed for the design and operation of a Nuclear Power Plant (NPP) are a key factor for their safety analyses. The standard for the computational analysis of NPPs is the so called conventional approach, which relies on coarse mesh diffu ...

EPFL2022

LSSANet: A Long Short Slice-Aware Network for Pulmonary Nodule Detection

Bo Du, Jiancheng Yang, Rui Xu

Convolutional neural networks (CNNs) have been demonstrated to be highly effective in the field of pulmonary nodule detection. However, existing CNN based pulmonary nodule detection methods lack the ability to capture long-range dependencies, which is vita ...

SPRINGER INTERNATIONAL PUBLISHING AG2022

Adhesive wear with a coarse-grained discrete element model

Jean-François Molinari, Son-Jonathan Pham-Ba

The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high computational c ...

ELSEVIER SCIENCE SA2022

A Benders decomposition for maximum simulated likelihood estimation of advanced discrete choice models

Michel Bierlaire, Claudia Bongiovanni

In this paper, we formulate a mixed integer linear program (MILP) for the simulated maximum likelihood estimation (MLSE) problem and devise a Benders decomposition approach to speed up the solution process. This framework can be applied to any advanced dis ...

2022