Publications associées à Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)

Publications associées (36)

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

Jie Zhang

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

ROYAL SOC CHEMISTRY2025

Dynamics of K2Ni2(SO4)3 governed by proximity to a 3D spin liquid model

Henrik Moodysson Rønnow, Arnaud Magrez, Ivica Zivkovic, Jian Rui Soh, Aman Sharma, Virgile Yves Favre

Quantum spin liquids (QSLs) have become a key area of research in magnetism due to their remarkable properties, such as long-range entanglement, fractional excitations, and topologically protected phenomena. Recently, the search for QSLs has expanded into ...

Nature Research2024

Hydrodynamical simulations of merging galaxy clusters: giant dark matter particle colliders, powered by gravity

David Richard Harvey

Terrestrial particle accelerators collide charged particles, then watch the trajectory of outgoing debris - but they cannot manipulate dark matter. Fortunately, dark matter is the main component of galaxy clusters, which are continuously pulled together by ...

Oxford Univ Press2024

The effect of pressure-anisotropy-driven kinetic instabilities on magnetic field amplification in galaxy clusters

Salim Bennouna, Yoan Rappaz

Context. The intracluster medium (ICM) is the low-density diffuse gas that fills the space between galaxies within galaxy clusters. It is primarily composed of magnetized plasma, which reaches virial temperatures of up to 10(8) K, probably due to mergers o ...

Edp Sciences S A2024

Hidden Gems on a Ring: Infant Massive Clusters and Their Formation Timeline Unveiled by ALMA, HST, and JWST in NGC 3351

Robin Gopala Tress

We use 0.1 '' observations from the Atacama Large Millimeter Array (ALMA), Hubble Space Telescope (HST), and JWST to study young massive clusters (YMCs) in their embedded "infant" phase across the central starburst ring in NGC 3351. Our new ALMA data revea ...

Iop Publishing Ltd2024

Electronic Excited States from Physically Constrained Machine Learning

Michele Ceriotti, Jigyasa Nigam, Divya Suman

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or combined explicitly w ...

2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

Reach For the Arcs: Reconstructing Surfaces from SDFs via Tangent Points

Yingying Ren

We introduce an algorithm to reconstruct a mesh from discrete samples of a shape's Signed Distance Function (SDF). A simple geometric reinterpretation of the SDF lets us formulate the problem through a point cloud, from which a surface can be extracted wit ...

Association for Computing Machinery2024

CURLING - I. The influence of point-like image approximation on the outcomes of cluster strong lens modelling

Jean-Paul Richard Kneib, Huanyuan Shan, Nan Li

Cluster-scale strong lensing is a powerful tool for exploring the properties of dark matter and constraining cosmological models. However, due to the complex parameter space, pixelized strong lens modelling in galaxy clusters is computationally expensive, ...

Oxford Univ Press2024

Euclid: Validation of the MontePython forecasting tools

Maurizio Martinelli, Frédéric Courbin, Georges Meylan, Julien Lesgourgues, Slobodan Ilic

Context. The Euclid mission of the European Space Agency will perform a survey of weak lensing cosmic shear and galaxy clustering in order to constrain cosmological models and fundamental physics. Aims. We expand and adjust the mock Euclid likelihoods of t ...

Edp Sciences S A2024

Performing and Detecting Backdoor Attacks on Face Recognition Algorithms

Alexander Carl Unnervik

The field of biometrics, and especially face recognition, has seen a wide-spread adoption the last few years, from access control on personal devices such as phones and laptops, to automated border controls such as in airports. The stakes are increasingly ...

EPFL2024

A ride time-oriented scheduling algorithm for dial-a-ride problems

Nikolaos Geroliminis, Claudia Bongiovanni, Mor Kaspi

This paper offers a new algorithm to efficiently optimize scheduling decisions for dial-a-ride problems (DARPs), including problem variants considering electric and autonomous vehicles (e-ADARPs). The scheduling heuristic, based on linear programming theor ...

Pergamon-Elsevier Science Ltd2024

The Local Cluster Survey II: disc-dominated cluster galaxies with suppressed star formation

Pascale Jablonka

We investigate the role of dense environments in suppressing star formation by studying log(10)(M- * / M-?) > 9 . 7 star-forming galaxies in nine clusters from the Local Cluster Survey (0.0137 < z < 0.0433) and a large comparison field sample drawn from th ...

OXFORD UNIV PRESS2023

Elastocapillary menisci mediate interaction of neighboring structures at the surface of a compliant solid

John Martin Kolinski, Lebohang Molefe

Surface stress drives long-range elastocapillary interactions at the surface of compliant solids, where it has been observed to mediate interparticle interactions and to alter the transport of liquid drops. We show that such an elastocapillary interaction ...

2023

Constraints on the Hubble constant from supernova Refsdal's reappearance

Vivien François Bonvin, Martin Raoul Robert Millon

The gravitationally lensed supernova Refsdal appeared in multiple images produced through gravitational lensing by a massive foreground galaxy cluster. After the supernova appeared in 2014, lens models of the galaxy cluster predicted that an additional ima ...

American Association for the Advancement of Science2023

Beyond the ultradeep frontier fields and legacy observations (BUFFALO): a high-resolution strong plus weak-lensing view of Abell 370

David Richard Harvey

The HST treasury programme BUFFALO provides extended wide-field imaging of the six Hubble Frontier Fields galaxy clusters. Here we present the combined strong and weak-lensing analysis of Abell 370, a massive cluster at z = 0.375. From the reconstructed to ...

OXFORD UNIV PRESS2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

The evolution of the Milky Way's thin disc radial metallicity gradient with K2 asteroseismic ages

Saniya Khan

The radial metallicity distribution of the Milky Way's disc is an important observational constraint for models of the formation and evolution of our Galaxy. It informs our understanding of the chemical enrichment of the Galactic disc and the dynamical pro ...

Oxford Univ Press2023

Spitzer-selected z > 1.3 protocluster candidates in the LSST Deep Drilling Fields

Yannick Michael Bahé

We have identified 189 candidate z > 1.3 protoclusters and clusters in the LSST Deep Drilling Fields. This sample will enable the measurement of the metal enrichment and star formation history of clusters during their early assembly period through the dire ...

2023