Publication

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

Publications associées (30)

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

Cecilia Pagliantini, Jan Sickmann Hesthaven, Nicolò Ripamonti

. High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on a set of para ...

AMER MATHEMATICAL SOC2023

Maximizing friction by liquid flow clogging in confinement

Ignacio Pagonabarraga Mora, Shan Chen, Xiaoqi Zhang

In the nanoscale regime, flow behaviors for liquids show qualitative deviations from bulk expectations. In this work, we reveal by molecular dynamics simulations that plug flow down to nanoscale induces molecular friction that leads to a new flow structure ...

SPRINGER2022

Exploiting Marginal Stability in Slow-Fast Quasilinear Dynamical Systems

Alessia Ferraro

The accurate investigation of many geophysical phenomena via direct numerical simulations is computationally not possible nowadays due to the huge range of spatial and temporal scales to be resolved. Therefore advances in this field rely on the development ...

EPFL2022

Time-evolution of local information: Thermalization dynamics of local observables

Loïc Jean Pierre Herviou

Quantum many-body dynamics generically result in increasing entanglement that eventually leads to thermalization of local observables. This makes the exact description of the dynamics complex despite the apparent simplicity of (high-temperature) thermal st ...

SCIPOST FOUNDATION2022

Thermal Modelling and Experimental Validation in the Perspective of Tool Steel Laser Polishing

Alexandre Masserey, Eric Boillat, Bastian Meylan

Laser polishing (LP) is a process that allows a significant reduction of the surface roughness of a metal workpiece via re-melting a shallow layer of material. However, the practical use of LP is limited due to the difficulty of satisfying the high surface ...

MDPI2022

Spectroscopy and dynamics at liquid water interfaces

Bruno Credidio

This thesis is a detailed description of three experimental investigations on aqueous interfaces. All projects made use of the microjet technology or the more recently developed flat-jet technique which enables the implementation of liquid water in vacuum ...

EPFL2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

WikiArtVectors: Style and Color Representations of Artworks for Cultural Analysis via Information Theoretic Measures

Bhargav Srinivasa Desikan

With the increase in massive digitized datasets of cultural artefacts, social and cultural scientists have an unprecedented opportunity for the discovery and expansion of cultural theory. The WikiArt dataset is one such example, with over 250,000 high qual ...

MDPI2022

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Patrick Gono, Thomas Bischoff, Aleksei Tal, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022