Publications related to Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces

Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...

American Chemical Society2010

Coordination dependent magnetic properties of 3d and 4d metal nano-structures

Violetta Sessi

In this thesis, the magnetic properties of self-assembled 3d and 4d metal nano-structures supported on surfaces have been investigated. The atomic coordination within the nano-structures was found to profoundly affect important quantities such as the magne ...

EPFL2010

An early separation scheme for the LHC luminosity upgrade

Guido Sterbini

In this thesis we evaluate the potential of the Early Separation Scheme for the Luminosity Upgrade of the Large Hadron Collider (LHC). The main goal of the Early Separation Scheme is to reduce the crossing angle between the proton beams at the collision po ...

EPFL2010

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based descriptio ...

2010

Control of polarization and dipole moment in low-dimensional semiconductor nanostructures

Philipp Ridha

We demonstrate the control of polarization and dipole moment in semiconductor nanostructures, through nanoscale engineering of shape and composition. Rodlike nanostructures, elongated along the growth direction, are obtained by molecular beam epitaxial gro ...

2009

A model for the multi-exponential excited-state decay of CdSe nanocrystals

Majed Chergui, Frank van Mourik, Awos Al Salman

We report on photoluminescence decay measurements of CdSe nanoparticles over several decades of intensities and times, and as a function of size and temp. A model is proposed for the multi-exponential decay kinetics, and their temp. dependence, in which a ...

2009

Atom-centered potentials for describing London dispersion forces in density functional theory

I-Chun Lin

The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...

EPFL2008

Ultralong-range radiative excitation transfer between quantum dots in a planar microcavity

Vincenzo Savona, Gaetano Parascandolo, Guillaume Jean Tarel

We study the system of two quantum dots lying on the central plane of a planar semiconductor microcavity. By solving the full Maxwell problem, we demonstrate that the rate of resonant excitation transfer between the two dots decays as d(-12) as a function ...

2008

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Lothar Helm, Oleg Yazyev

We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the

Gd^{3+}

aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...

2007

BCCFe surface and cluster magnetism using a magnetic potential

Helena Van Swygenhoven

A semi-empirical potential for ferromagnetic bcc iron that also models the co-linear magnetic moment of each atom, has been applied to clusters and surfaces. Surface energies of low index facets, surface relaxation and magnetic moment are calculated and co ...

2007

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

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Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces

Coordination dependent magnetic properties of 3d and 4d metal nano-structures

An early separation scheme for the LHC luminosity upgrade

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Control of polarization and dipole moment in low-dimensional semiconductor nanostructures

A model for the multi-exponential excited-state decay of CdSe nanocrystals

Atom-centered potentials for describing London dispersion forces in density functional theory

Ultralong-range radiative excitation transfer between quantum dots in a planar microcavity

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

BCCFe surface and cluster magnetism using a magnetic potential

An early separation scheme for the LHC luminosity upgrade

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Atom-centered potentials for describing London dispersion forces in density functional theory

Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Control of polarization and dipole moment in low-dimensional semiconductor nanostructures

A model for the multi-exponential excited-state decay of CdSe nanocrystals

BCCFe surface and cluster magnetism using a magnetic potential

Coordination dependent magnetic properties of 3d and 4d metal nano-structures

Ultralong-range radiative excitation transfer between quantum dots in a planar microcavity