Concept

Color charge

Related publications (62)

Modeling the surface charge evolution of spherical nanoparticles by considering dielectric discontinuity effects at the solid/electrolyte solution interface

Marianne Seijo, Montserrat Filella, Serge Stoll

It is well known that the electrostatic repulsions between charges on neighboring sites decrease the effective charge at the surface of a charged nanoparticle (NP). However, the situation is more complex close to a dielec. discontinuity, since charged site ...

Elsevier2008

Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

We study the charge state of the diffusing O-2 molecule during silicon oxidation through hybrid functional calculations. We calculate charge-transition levels of O-2 in bulk SiO2 and use theoretical band offsets to align these levels with respect to the Si ...

2008

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge Transfer Transitions by Three-Component Reactions

Rosario Scopelliti, Ursula Röthlisberger, Kay Severin, Michele Cascella, Nicolas Christinat, Emmanuel Croisier

The three-component reaction of aryl boronic acids with 1,2,4,5-tetrahydroxybenzene and 1,2-bis(4-pyridyl)ethylene or 4,4-bipyridine leads to the formation of dark-purple boronate ester polymers. Crystallographic analyses show that the polymer strands have ...

2007

Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation

Alfredo Pasquarello, Peter Broqvist

Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacan ...

2007

Effects of surface site distribution and dielectric discontinuity on the charging behavior of nanoparticles. A grand canonical Monte Carlo study

Marianne Seijo, Montserrat Filella, Serge Stoll

The surface site distribution and the dielec. discontinuity effects on the charging process of a spherical nanoparticle (NP) have been investigated. It is well known that electrostatic repulsion between charges on neighboring sites tends to decrease the ef ...

Royal Society of Chemistry2006

Electrokinetic transport of PAH-degrading bacteria in model aquifers and soil

An investigation of the mobility, viability, and activity of polycyclic aromatic hydrocarbon (PAH) degrading bacteria in an electric field is presented. Bench-scale model aquifers were used to test electrophoresis and electroosmosis as potential mechanisms ...

2004

A Variational Definition of Electrostatic Potential Derived Charges

Ursula Röthlisberger

In a recent work [Laio, A., VandeVondele, J., Rothlisberger, U. J. Phys. Chem. B 2002 106, 7300] a novel method has been proposed to define dynamical electrostatic potential derived (D-RESP) charges for systems described within a quantum mechanics/mol. mec ...

2004

Measurement of branching fraction ratios and CP asymmetries in B ±→D;CPK±

Aurelio Bay, Tagir Aushev, Sun Hee Kim, Ji Hyun Kim, Donghyun Kim, Sanjeev Kumar, Jing Li

We report results on the decay B- → DCPK - and its charge conjugate using a data sample of 85.4 × 106 BB̄ pairs recorded at the γ(4S) resonance with the Belle detector at the KEKB asymmetric e+e- storage ring. Ratios of branching fractions of Cabibbo-suppr ...

2003

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

Ursula Röthlisberger

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 ...

2002

On the negative-mass instability in gyrotrons

Petri Nikkola

Space-charge effects (so-called negative-mass instability) as the reason for electron energy spread arising in the region of the electron drift between the cathode and the cavity of a gyrotron are discussed. Theoretical calculations are compared with resul ...

2001

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.