Publications associées à Solvation quantities from a COSMO-RS equation of state

Publications associées (36)

Making from Breaking: Degradation Inversion Enables Vapor-Phase Synthesis of Halide Perovskites in Ambient Conditions

Christophe Ballif, Aïcha Hessler-Wyser, Christian Michael Wolff, Kerem Artuk, Mostafa Rabie Shlaly Bahr Othman, Austin George Kuba

Vapor phase deposition of formamidinium-rich perovskites is hampered by the decomposition of formamidine in the vapor phase. We use the reversibility of this reaction to establish a dynamic equilibrium that enables the vapor-phase synthesis of formamidiniu ...

American Chemical Society (ACS)2025

The effect of hydration and dynamics on the mass density of single proteins

Lucas Sebastian Powell-Rudden

The density of a protein molecule is a key property within a variety of experimental techniques. We present a computational method for determining protein mass density that explicitly incorporates hydration effects. Our approach uses molecular dynamics sim ...

2025

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

Extensions of Peer Prediction Incentive Mechanisms

Adam Julian Richardson

As large, data-driven artificial intelligence models become ubiquitous, guaranteeing high data quality is imperative for constructing models. Crowdsourcing, community sensing, and data filtering have long been the standard approaches to guaranteeing or imp ...

EPFL2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Engineering random spin models with atoms in a high-finesse cavity

Jean-Philippe Brantut, Nick Jacob Sauerwein, Tigrane Arthur Cantat Moltrecht, Francesca Orsi

Random spin models play a key role in our understanding of disorder and complex many-body systems. Two all-to-all interacting, disordered models have now been realized using a cavity quantum electrodynamics platform. ...

NATURE PORTFOLIO2023

A story of two transitions: From adhesive to abrasive wear and from ductile to brittle regime

Jean-François Molinari, Sacha Zenon Wattel

Atomistic simulations performed with a family of model potential with tunable hardness have proven to be a great tool for advancing the understanding of wear processes at the asperity level. They have been instrumental in finding a critical length scale, w ...

2024

Information Spectrum Converse for Minimum Entropy Couplings and Functional Representations

Yanina Yurina Shkel, Anuj Kumar Yadav

Given two jointly distributed random variables (X,Y), a functional representation of X is a random variable Z independent of Y, and a deterministic function g(⋅,⋅) such that X=g(Y,Z). The problem of finding a minimum entropy functional representation is kn ...

2023

Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory

Anne-Clémence Corminboeuf

Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between two nonbonded f ...

2024

Regressive Tomography and Direct Regressive Reconstruction: A Research Note

Henri Weisen

Two related methods for inverting line-integrated measurements are presented in this research paper in the context of the recent deuterium-tritium experiments in the JET tokamak. Unlike traditional methods of tomography, these methods rely on making use of ...

2023

Mobility Gaps of Hydrogenated Amorphous Silicon Related to Hydrogen Concentration and Its Influence on Electrical Performance

Nicolas Würsch, Jonathan Emanuel Thomet, Sylvain Dunand

This paper presents a comprehensive study of hydrogenated amorphous silicon (a-Si)-based detectors, utilizing electrical characterization, Raman spectroscopy, photoemission, and inverse photoemission techniques. The unique properties of a-Si have sparked i ...

2024

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

Investigation of Hydrogen Behaviour in Irradiated Zirconium-Based Fuel Claddings by Neutron Imaging and Complementary Techniques

Okan Yetik

Zirconium-based cladding tubes, mainly used as fuel cladding materials in light water reactors, serve as the primary barrier insulating the radioactive fission products from the environment. During operation, the cladding interacts with the coolant water, ...

EPFL2024

RUM: Reconfigurable Umbrella Mesh

Mark Pauly, Florin Isvoranu, Seiichi Eduardo Suzuki Erazo, Uday Kusupati

We propose Reconfigurable Umbrella Meshes (RUMs), a new class of preassembled deployable structures. A RUM has a compact rest state that can be easily altered to deploy into different bending-active 3D target shapes. RUMs consist of elastic beams and rigid ...

De Gruyter2023

Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

Federico Pisani, Henrik Moodysson Rønnow, Oleg Yazyev, Ivica Zivkovic, Jian Rui Soh, Davor Tolj, Jana Pásztorová, Ravi Yadav, Oleg Malanyuk

Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller effect, where the l ...

Nature Research2024

The influence of the gas on the dynamics of cavitation bubbles

Davide Bernardo Preso

Cavitation bubbles, extensively investigated in fluid mechanics, present enduring challenges in hydraulic machinery, while holding considerable potential for practical applications in biomedicine and sonochemistry. Despite more than a century of research, ...

EPFL2023

Euclid preparation: XXXV. Covariance model validation for the two-point correlation function of galaxy clusters

Frédéric Courbin, Georges Meylan

Aims. We validate a semi-analytical model for the covariance of the real-space two-point correlation function of galaxy clusters. Methods. Using 1000 PINOCCHIO light cones mimicking the expected Euclid sample of galaxy clusters, we calibrated a simple mode ...

2024

Higher Order Asymptotics: Applications to Satellite Conjunction and Boundary Problems

Soumaya Elkantassi

Higher-order asymptotics provide accurate approximations for use in parametric statistical modelling. In this thesis, we investigate using higher-order approximations in two-specific settings, with a particular emphasis on the tangent exponential model. ...

EPFL2023

Generalization of Scaled Deep ResNets in the Mean-Field Regime

Volkan Cevher, Grigorios Chrysos, Fanghui Liu

Despite the widespread empirical success of ResNet, the generalization properties of deep ResNet are rarely explored beyond the lazy training regime. In this work, we investigate scaled ResNet in the limit of infinitely deep and wide neural networks, of wh ...

2024

CONVERGENCE AND NONCONVERGENCE OF SCALED SELF-INTERACTING RANDOM WALKS TO BROWNIAN MOTION PERTURBED AT EXTREMA

Thomas Mountford

We use generalized Ray-Knight theorems, introduced by B. Toth in 1996, together with techniques developed for excited random walks as main tools for establishing positive and negative results concerning convergence of some classes of diffusively scaled sel ...

Inst Mathematical Statistics-Ims2023