Publications associées à Équation d'état

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

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

Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Frank Nüesch, Beat Ruhstaller

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

Acceleration of gossip algorithms through the Euler-Poisson-Darboux Equation

Raphaël Jean Berthier

Gossip algorithms and their accelerated versions have been studied exclusively in discrete time on graphs. In this work, we take a different approach and consider the scaling limit of gossip algorithms in both large graphs and large number of iterations. T ...

OXFORD UNIV PRESS2022

Explicit Stabilized Multirate Method For Stiff Stochastic Differential Equations

Assyr Abdulle, Giacomo Rosilho De Souza

Stabilized explicit methods are particularly efficient, for large systems of stiff stochastic differential equations (SDEs) due to their extended stability domain. However, they lose their efficiency when a severe stiffness is induced by very few "fast" de ...

SIAM PUBLICATIONS2022

110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling

Vassily Hatzimanikatis

A simple predictive molecular thermodynamic model for bulk phases and interfaces is presented. The model combines features of the quantitative structure-property relationships (QSPR) approach, the equation-of-state approach, and quantum-chemical calculatio ...

AMER CHEMICAL SOC2019

Analog RF and mm-Wave Design Tradeoff in UTBB FDSOI: Application to a 35 GHz LNA

Jean-Michel Sallese, Wladyslaw Grabinski, Christophe Lallement

The state-of-the art RF and millimeter-wave first-cut circuits design requires simple hand calculation methods to avoid time-consuming iterative simulations. The classical MOSFET sizing methods used in advanced technologies, still rely on questionable and ...

IEEE2018

Spin polarization and attosecond time delay in photoemission from solids

Mauro Fanciulli

In the photoemission process electrons are emitted from a solid upon excitation with UV light. From the measurement of their energy and momentum, angle-resolved photoemission spectroscopy (ARPES) allows to reconstruct the electronic properties of the solid ...

EPFL2018

A drift-kinetic analytical model for scrape-off layer plasma dynamics at arbitrary collisionality

Paolo Ricci, Rogério Manuel Cabete De Jesus Jorge

A drift-kinetic model to describe the plasma dynamics in the scrape-off layer region of tokamak devices at arbitrary collisionality is derived. Our formulation is based on a gyroaveraged Lagrangian description of the charged particle motion, and the corres ...

Cambridge University Press2017

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Jérôme Waser, Kevin Sivula, Anne-Clémence Corminboeuf, Felipe Andres Saenz Padilla, Xavier Adrian Jeanbourquin, Ganna Gryn'ova, Yifan Li

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

2017

Limiting absorption principle and well-posedness for the Helmholtz equation with sign changing coefficients

Hoài-Minh Nguyên

In this paper, we investigate the limiting absorption principle associated to and the well-posedness of the Helmholtz equations with sign changing coefficients which are used to model negative index materials. Using the reflecting technique introduced in [ ...

Elsevier2016