Publications associées à Molecular dynamics investigations of modulated phases in organic materials

A 0.14-nJ/b 200-Mb/s 2.7-3.5-GHz Quasi-Balanced FSK Transceiver With PLL-Based Modulation and Sideband Energy Detection

This paper describes a balanced frequency shift keying (FSK) modulation, namely quasi-balanced FSK (QB-FSK), for energy-efficient high-data-rate communication. Not suffering from data-pattern dependency, the proposed modulation method enables frequency mod ...

2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

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 ...

Frontiers Media Sa2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

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

Non-contact sensing for anomaly detection in wind turbine blades: A focus-SVDD with complex-valued auto-encoder approach

Olga Fink, Gaëtan Michel Frusque

The occurrence of manufacturing defects in wind turbine blade (WTB) production can result in significant increases in operation and maintenance costs of WTBs, reduce capacity factors of wind farms, and occasionally lead to severe and disastrous consequence ...

2024

Integrated Wireless Power, Data Communication, and Thermal Sensing System for Autonomous Multisite Brain Implants

Implanted medical devices (IMDs) have been widely developed to support the monitoring and recording of biological data inside the body or brain. Wirelessly powered IMDs, a subset of implantable electronics, have been proposed to eliminate the limitations r ...

EPFL2024

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023

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

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

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

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Programmable Silicon Nitride Photonic Integrated Circuits

Rui Ning Wang, Tobias Kippenberg, Andrey Voloshin, Anat Siddharth, Viacheslav Snigirev, Andrea Bancora, Vladimir Shadymov

Silicon Nitride (Si3N4) photonic integrated circuits (PICs) have emerged as core technology in a variety of applications ranging from LIDAR to quantum control and computing. However, the need for high-speed, low-voltage tuning and modulation has been a lon ...

IEEE2023

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Seyedmohamad Moosavi, Berend Smit

Access to metal-organic frameworks (MOFs) with enhanced me-chanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often af-fects mechanical stability. In this article, to achieve highl ...

CELL PRESS2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Complex-Valued-Autoencoder for Structural Health Monitoring with Frequency Modulated Continuous Wave Radar

Olga Fink, Gaëtan Michel Frusque

The occurrence of manufacturing defects in wind turbine blade (WTB) production can result in significant increases in operation and maintenance costs of WTBs, reduce capacity factors of wind farms, and occasionally lead to severe and disastrous consequence ...

Research Publishing2023

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

Scattering from Time-Modulated Transmission-Line Loads: Theory and Experiments in Acoustics

Romain Christophe Rémy Fleury, Matthieu Francis Malléjac

Scattering wave systems that are periodically modulated in time offer many new degrees of freedom to control waves in both the spatial and frequency domains. Such systems, albeit linear, do not conserve frequency and require the adaptation of the usual the ...

American Physical Society (APS)2023

Integrated Electronics for Deep Implants to Remotely Monitor Hemodynamics

Mustafa Besirli

The integration of technology in the medical field has greatly improved accuracy in diagnoses, thus leading to more effective treatments. Wearable and implantable medical devices offer great potential for remote patient monitoring, particularly for heart f ...

EPFL2023