Publications associées à Machine learning unifies the modeling of materials and molecules

Publications associées (33)

Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Rizlan Bernier-Latmani, Luciano Andres Abriata, Karin Lederballe Meibom, Margaux Camille Andréa Molinas

Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

2025

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Sandra Saade

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

An objective skill assessment framework for microsurgical anastomosis based on ALI scores

Aude Billard, Kunpeng Yao, Soheil Gholami

IntroductionThe current assessment and standardization of microsurgical skills are subjective, posing challenges in reliable skill evaluation. We aim to address these limitations by developing a quantitative and objective framework for accurately assessing ...

Springer Wien2024

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Oleg Boyarkine, Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024

Unified Harmonic Power-Flow and Stability Analysis of Power Grids with Converter-Interfaced Distributed Energy Resources

Johanna Kristin Maria Becker

Modern power distribution systems are experiencing a large-scale integration of Converter-Interfaced Distributed Energy Resources (CIDERs). Their presence complicates the analysis and mitigation of harmonics, whose creation and propagation may be amplified ...

EPFL2024

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

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Francesco Armillotta

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Amer Chemical Soc2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Deposition freezing, pore condensation freezing and adsorption: three processes, one description?

Athanasios Nenes, Mária Lbadaoui-Darvas

Heterogeneous ice nucleation impacts the hydrological cycle and climate through affecting cloud microphysical state and radiative properties. Despite decades of research, a quantitative description and understanding of heterogeneous ice nucleation remains ...

Copernicus GmbH2023

Wetting Dynamics Beneath an Impacting Droplet

Ramin Kaviani

Many natural and industrial processes involve fluid flow at a three phase interface between liquid, solid and gas. When the liquid is forced to move rapidly over the solid surface, the physical mechanisms governing contact line motions are multi-phase and ...

EPFL2023

A general framework to evaluate different rebalancing operations strategies in one-way car sharing systems

Michel Bierlaire, Selin Ataç, Nikola Obrenovic

Car sharing systems (CSSs) are one of the environmentally beneficial solutions in urban transportation. However, the operators still struggle to make these systems profitable. One of the main contributors in operational cost is rebalancing operations. Ther ...

2022

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

An Unbiased Method of Measuring the Ratio of Two Data Sets

Jean-Paul Richard Kneib, Huanyuan Shan

In certain cases of astronomical data analysis, the meaningful physical quantity to extract is the ratio R between two data sets. Examples include the lensing ratio, the interloper rate in spectroscopic redshift samples, and the decay rate of gravitational ...

IOP Publishing Ltd2023

A unified framework for Simplicial Kuramoto models

Alexis Arnaudon

Simplicial Kuramoto models have emerged as a diverse and intriguing class of models describing oscillators on simplices rather than nodes. In this paper, we present a unified framework to describe different variants of these models, categorized into three ...

2024

Reuse of Load-Bearing Timber Elements - Case Study of a Lookout Tower in Lausanne, Switzerland

Corentin Jean Dominique Fivet, Julius Natterer, Jonas Warmuth, Edisson Xavier Estrella Arcos

The construction industry is jeopardizing Earth’s environment; current mitigation efforts do not suffice; and additional sustainable strategies are required. One such strategy consists of reusing structural building elements over multiple service lives. In ...

Curran Associates, Inc.2023

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Majed Chergui, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle, Luca Longetti, Ludmila Maria Diniz Leroy, Thomas Roland Barillot, Daniel Hollas

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

ROYAL SOC CHEMISTRY2023

Many-body physics with strongly interacting fermions coupled to light

Victor Youri Helson

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

EPFL2023

Optical manipulation of plasmonic nanoparticles: Applications in surface chemistry and nano-optics

Jeonghyeon Kim

Optical tweezers are devices that can manipulate nano- and microparticles using a laser. The principle of optical tweezers is to apply a force to an object using the momentum of light. This force is very small, but it is sufficient to move things in the mi ...

EPFL2023

DIABLO: A Benchmark Suite for Blockchains

Rachid Guerraoui, Vincent Gramoli, Gauthier Jérôme Timothée Voron

With the recent advent of blockchains, we have witnessed a plethora of blockchain proposals. These proposals range from using work to using time, storage or stake in order to select blocks to be appended to the chain. As a drawback it makes it difficult fo ...

ASSOC COMPUTING MACHINERY2023