Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water
Publications associées (170)
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
A scheme is proposed for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. mechanics (QM/MM) mol. dynamics simulations. These charges are fitted to the electrostatic field due to the quantum charge d. evaluated on the ...
The internal electric field in multilayer organic light-emitting diodes (OLEDs) is investigated using a combination of experimental measurement and numerical device modeling. This approach results in a detailed understanding of the functioning of a multila ...
We study—using molecular dynamics simulations—the temperature dependence of the dynamics in a dense short-ranged attractive colloidal glass to find evidence of the kinetic glass-glass transition predicted by the ideal mode coupling theory. According to the ...
The charge "belonging" to a given atom in a condensed system is not a measurable quantity, and can be defined only by means of some arbitrary model and/or theory: the static dipole (or multipole) associated with a given molecule in a molecular solid or liq ...
The electroreduction of hydrogen on Pt(III) in acidic media is the primary fuel cell reaction. The explicit mechanism for this process involves a first order phase transition, which is due to the rotation of the water dipole as the electric field is change ...
In order to perform a molecular dynamics (MD) simulation of the incommensurate crystalline structure hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)(6)-COOH), we present in a first step the separate simulations of the crystalline structure of each of ...
We first describe the three-dimensional extension of the molecular-dynamics models for granular media simulations. We then discuss the known energy dissipation problem occurring when simulating dense granular media with the usual molecular-dynamics forces ...
We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method ...
The size dependence of the coupling between longitudinal optical phonons and electron-hole pairs in InxGa1-xN/GaN quantum wells and quantum boxes has been investigated. The distribution of luminescence intensities between the phonon replicas and the zero-p ...
The pivotal role played by radial electric fields in the development of turbulence associated with anomalous transport is examined by means of global gyrokinetic simulations. It is shown that the stabilizing effect of E x B flows on ion temperature gradien ...