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Publications associées (21)

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

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

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

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

Simulating gas-liquid-water partitioning and fluid properties of petroleum under pressure: Implications for deep-sea blowouts

Jeremy Samuel Arey, Jonas Gros

With the expansion of offshore petroleum extraction, validated models are needed to simulate the behaviors of petroleum compounds released in deep (>100 m) waters. We present a thermodynamic model of the densities, viscosities, and gas-liquid-water partiti ...

Amer Chemical Soc2016

Solvation quantities from a COSMO-RS equation of state

Vassily Hatzimanikatis

This work focuses on the extension of the successful COSMO-RS model of mixtures into an equation-of-state model of fluids and its application for the estimation of solvation/hydration quantities of a variety of chemical substances. These quantities include ...

Elsevier2015

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...

Royal Soc Chemistry2015

Equation of state of lead from high-pressure neutron diffraction up to 8.9 GPa and its implication for the NaCl pressure scale

Jonathan White

From high-resolution neutron-diffraction experiments we present equation-of-state (EOS) data of elemental lead as functions of both temperature (80-298 K) and applied pressure (up to 8.9 GPa), with the pressure values derived from the NaCl pressure gauge. ...

Amer Physical Soc2014

Equation of state of liquid mercury to 520 K and 7 GPa from acoustic velocity measurements

Livia Eleonora Bove Kado

Ultrafast acoustics measurements on liquid mercury have been performed at high pressure and temperature in a diamond anvil cell using picosecond acoustic interferometry. We extract the density of mercury from adiabatic sound velocities using a numerical it ...

American Institute of Physics2014

Oscillatory deformation of amorphous materials : a numerical investigation

Davide Fiocco

In this thesis we describe the results of simulations at the atomic level of a simple model of a metallic glass under cyclic shear deformation. We show that under oscillatory cyclic load, systems of Lennard-Jones particles exhibit a non-equilibrium transit ...

EPFL2014

Global dynamics above the ground state energy for the one-dimensional NLKG equation

Joachim Krieger

In this paperwe obtain a global characterization of the dynamics of even solutions to the one-dimensional nonlinear Klein–Gordon (NLKG) equation on the line with focusing nonlinearity |u|p−1u, p > 5, provided their energy exceeds that of the ground state o ...

Springer Verlag2012

A Synthetic Entry into the Taiwaniaquinoids Based on a Biogenetic Hypothesis: Total Synthesis of (-)-Taiwaniaquinone H

Rosario Scopelliti, Karl Gademann

(Chemical Equation Presented) Less carbon: Following a biogenetic proposal, the unusual 6-5-6 carbon skeleton of C19 taiwaniaquinoids was obtained by an intramolecular benzilic acid rearrangement from a C20 precur-sor. A protecting-group-free total synthes ...

2010

Short range attractive colloids: Dynamics and energy landscape properties

Giuseppe Foffi

We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...

2008

Analytical approximations for flow in compressible, saturated, one-dimensional porous media

David Andrew Barry

A nonlinear model for single-phase fluid flow in slightly compressible porous media is presented and solved approximately. The model assumes state equations for density, porosity, viscosity and permeability that are exponential functions of the fluid (eith ...

2007