Publication
Excited-State Dynamics of Hybrid Multichromophoric Systems: Toward an Excitation Wavelength Control of the Charge Separation Pathways
Related publications (37)
Applications of the thawed Gaussian approximation to electronic spectroscopy.
The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...
EPFL2024Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy
Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...
EPFL2023Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy
Molecular spectroscopy is an essential experimental technique in both fundamental physical sciences and applied research. For example, electronic spectroscopy, in which light induces a change in the electronic state of a molecule, is a powerful tool for st ...
EPFL2021Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians
Jiri Vanicek, Tomislav Begusic
Vibrationally resolved electronic spectra of polyatomic molecules provide valuable information about the quantum properties of both electrons and nuclei. This chapter reviews the recent progress in ab initio semiclassical calculations of such spectra, base ...
Elsevier2021Non-equilibrium dynamics of di-platinum complexes and molecular dyes in solution: Insights from transient absorption and two-dimensional Fourier transform spectroscopy
Unraveling the interplay between electronic- and vibrational degrees of freedom on the earliest time scales of physical, chemical and biological processes is crucial to gaining insight into the mechanisms that govern the world around us, since it is during ...
EPFL2019On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
Jiri Vanicek, Tomislav Begusic, Julien Roulet
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab initio evaluation ...
AMER INST PHYSICS2018Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies
Majed Chergui, Thomas James Penfold, Marco Eli Reinhard, Raphaël Horváth
Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient absor ...
American Chemical Society2017Multilaser Conformer-Selective Spectroscopy of Cold Biomolecular Ions in the Gas Phase
Proteins and even small peptides play crucial role in almost any biological. Biological activity and functionality of these building blocks of life are determined not only by their primary structure, but also by their 3D orientation â secondary, tertiary ...
EPFL2017Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores
Ivano Tavernelli, Yanouk Cudré
A series of tris-heteroleptic iridium complexes of the form [Ir(CN-1)(CN-2)(acac)] combining 2-phenyl pyridine (ppy), 2-(2,4-difluorophenyl)pyridine (dFppy), 1-phenylpyrazole (ppz), and 1-(2,4-difluorophenyl)pyrazole (dFppz) as the CAN ligands have b ...
Amer Chemical Soc2017On the Analysis of Non-stationary Impedance Spectra
In this work we study the possibility to analyze the non-stationary impedance spectra by employing standard equivalent circuits. For this purpose, the dynamic multi-frequency analysis (DMFA) is introduced and compared with a set of consecutive stationary i ...
Wiley-Blackwell2016