Home

Quantum chemistry

Natural sciences
Chemistry
Physical chemistry
Quantum chemistry

About
Privacy
Disclaimer

Graph Chatbot

Related publications (28)

Communications: Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity

We propose an approximate method for evaluating the importance of non-Born–Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic potential energy ...

American Institute of Physics2010

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

Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch

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

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

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

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

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

Role of nonadiabatic untrapped electrons in global electrostatic ion temperature gradient driven modes in a tokamak

Stephan Brunner, Laurent Villard, Paolo Angelino

In this work, role of nonadiabatic untrapped electrons in the context of a global ion temperature gradient driven mode has been investigated. In past studies, untrapped electrons have been assumed to be able to respond "instantaneously" to a disturbance. I ...

American Institute of Physics2008

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

Page 2 of 2