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Publications associées (29)

Evaluation of the importance of spin-orbit couplings in the nonadiabatic quantum dynamics with quantum fidelity and with its efficient “on-the-fly” ab initio semiclassical approximation

Jiri Vanicek, Tomas Zimmermann

We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum ﬁdelity. To make the criterion practical, quantum ﬁdelity is estimated efﬁciently with the multiple-surface dephasing ...

American Institute of Physics2012

Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch

Majed Chergui, Andrea Cannizzo, Olivier Christian Bräm, Stefan Haacke

Femtosecond fluorescence up-conversion, UV-Vis and IR transient absorption spectroscopy are used to study the photo-isomerization dynamics of a new type of zwitterionic photoswitch based on a N-alkylated indanylidene pyrroline Schiff base framework (ZW-NAI ...

Royal Society of Chemistry2010

Absorption spectroscopy of adenine, 9-methyladenine, and 2-aminopurine in helium nanodroplets

Marcel Drabbels

High-resolution absorption spectra of adenine, 9-methyladenine and 2-aminopurine in helium nanodroplets have been recorded. In contrast to molecular beam experiments, large variations in linewidths are observed for adenine and 9-methyladenine. At the same ...

Royal Society of Chemistry2010

Ultrafast X-ray and Optical Spectroscopy of Binuclear Molecular Complexes

Renske Marjan van der Veen

In this thesis we followed the synergetic approach of combining ultrafast optical and X-ray spectroscopies to unravel the electronic and geometric structural dynamics of the solvated binuclear transition metal complex [Pt2(P2O5H2)4] 4- (PtPOP). This molecu ...

EPFL2010

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...

2009

Non-adiabatic coupling vectors within linear response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronic ground and excited states as well as between any possible pair of excited states within the framework of linear response time-dependent density functional theory ...

2009

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Enrico Marko Tapavicza

Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...

EPFL2008

Slow electron velocity-map imaging photoelectron spectra of the methoxide anion

Andreas Osterwalder

High resoln. anion photodetachment spectra are presented for the methoxide anion and its fully deuterated counterpart. The spectra were obtained with slow electron velocity-map imaging. Improved electron affinities are detd. for CH3O as 1.5690 +- 0.0019 eV ...

2006

Fluorescence and phosphorescence from individual C-60 molecules excited by local electron tunneling

Majed Chergui, Wolf-Dieter Schneider, François Patthey, Marina Pivetta, Elizabeta Cavar

Using the highly localized current of electrons tunneling through a double barrier scanning tunneling microscope junction, we excite luminescence from a selected C60 mol. in the surface layer of fullerene nanocrystals grown on an ultrathin NaCl film on Au( ...

2005

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