Publication

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Publications associées (29)

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

Majed Chergui, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...

Royal Society of Chemistry2017

Quantifying Electronic Phenomena in Organic Chromophores

Antonio Prlj

Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...

EPFL2017

Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes

Gloria Capano

Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

EPFL2016

Dual Luminescence, Interligand Decay, and Nonradiative Electronic Relaxation of Cyclometalated Iridium Complexes in Solution

Majed Chergui, Olivier Christian Bräm, Andrea Cannizzo, Mahsa Silatani, Enrico Pomarico

Femtosecond broadband photoluminescence studies are presented for Ir(ppy)(3) (Ir1), Ir(ppy)(2)(pic) (Ir2), Ir(ppy)(2)(bpy)(PF6) (Ir3), Ir(ppz)(3) (Ir4), and Ir(ppz)(2)dipy (Ir5) (where ppy = 2-phenylpyridine, pic = picolinate, bpy = 2,2'-bipyridine, ppz = ...

American Chemical Society2016

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

Ivano Tavernelli

In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theor ...

Amer Inst Physics2015

Lifetimes of long-lived states in inhomogeneous magnetic fields

Geoffrey Bodenhausen, Srinivas Chinthalapalli, Maninder Singh

Long-lived states (LLS), also known as singlet states, have been widely studied in the last decade. So far, LLS have only been observed in homogeneous magnetic fields, which preclude applications to many biological samples that are inherently inhomogeneous ...

Elsevier2015

Challenges in preparing, preserving and detecting para-water in bulk: overcoming proton exchange and other hurdles

Geoffrey Bodenhausen, Sami Jannin, Aurélien Bornet, Jonas Milani, Nicola Salvi, Diego Carnevale, Roberto Buratto, Daniele Mammoli, Estel Canet Martinez

Para-water is an analogue of para-hydrogen, where the two proton spins are in a quantum state that is antisymmetric under permutation, also known as singlet state. The populations of the nuclear spin states in para-water are believed to have long lifetimes ...

Royal Society of Chemistry2015

2D Fourier Transform Spectroscopy Setup and Ultrafast Dynamics of Porphyrins

Andre Al Haddad

The first section of the thesis discusses the development and implementation of a two dimensional Fourier transform spectroscopy setup, that permits the recording of electronic 2D spectra in the visible regime. A hollow core fiber was used to generate broa ...

EPFL2015

Ultrafast Photophysics of Transition Metal Complexes

Majed Chergui

CONSPECTUS: The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properti ...

American Chemical Society2015