Facile One-Pot Assembly of Push-Pull Imines by a Selective C-F Substitution Process in Aryl Fluorides

Publications associées (29)

Page 2 sur 3

À propos
Confidentialité
Mentions légales

Graph Chatbot

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

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

Modeling high-entropy transition metal alloys with alchemical compression

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

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

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Francesco Aquilante

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Topological Effects in Carbon-based Two-dimensional Nanostructures

Yifei Guan

Recent advances on low-dimensional and topological materials has greatly inspired the research in condensed matter physics. This thesis is devoted to the computational and theoretical study of topological effects in two-dimensional materials, especially na ...

EPFL2023

Robust optimization of control parameters for WEC arrays using stochastic methods

Tommaso Vanzan, Edie Miglio

This work presents a new computational optimization framework for the robust control of parks of Wave Energy Converters (WEC) in irregular waves. The power of WEC parks is maximized with respect to the individual control damping and stiffness coefficients ...

Journal of Computational Physics2023

A Study on Gradient-based Meta-learning for Robust Deep Digital Twins

Olga Fink, Raffael Pascal Theiler, Michele Viscione

Deep-learning-based digital twins (DDT) are a promising tool for data-driven system health management because they can be trained directly on operational data. A major challenge for efficient training however is that industrial datasets remain unlabeled. T ...

Research Publishing2023

Machine-learned interatomic potentials: Recent developments and prospective applications

William Curtin

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Springer Heidelberg2023

Page 2 sur 3