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Publications associées (32)

Crossed Molecular Beams and Theoretical Studies of the O(P-3)+1,2-Butadiene Reaction: Dominant Formation of Propene plus CO and Ethylidene plus Ketene Molecular Channels

Silvia Tanteri, Adriana Caracciolo

Detailed understanding of the mechanism of the combustion relevant multichannel reactions of O(P-3) with unsaturated hydrocarbons (UHs) requires the identification of all primary reaction products, the determination of their branching ratios and assessment ...

CHINESE PHYSICAL SOC2019

A multi-scale time-resolved study of photoactivated dynamics in 5-benzyl uracil, a model for DNA/protein interactions

Majed Chergui, Enrico Pomarico, Mohammadhassan Valadan

We combine fluorescence up-conversion and time correlated single photon counting experiments to investigate the 5-benzyl uracil excited state dynamics in methanol from 100 fs up to several ns. This molecule has been proposed as a model for DNA/protein inte ...

2019

Laser flash photolysis study of the photoinduced oxidation of 4-(dimethylamino)benzonitrile (DMABN)

Urs von Gunten, Frank Jonathan Leresche, Silvio Canonica

Aromatic amines are aquatic contaminants for which phototransformation in surface waters can be induced by excited triplet states of dissolved organic matter ((DOM)-D-3*). The first reaction step is assumed to consist of a one-electron oxidation process of ...

ROYAL SOC CHEMISTRY2019

Efficient intersystem crossing in 2-aminopurine riboside probed by femtosecond time-resolved transient vibrational absorption spectroscopy

Rebecca Ann Ingle, Hugo Jean Baptiste Marroux

The photophysical dynamics of 2-aminopurine riboside (2APr) in CHCl3 have been studied following excitation at (pump) = 310 nm by means of femtosecond transient vibrational absorption spectroscopy (TVAS) aided by quantum chemical density functional theory ...

ROYAL SOC CHEMISTRY2018

Lateral Intermolecular Electronic Interactions of Diketopyrrolopyrrole D−π–A Solar Dye Sensitizers Adsorbed on Mesoporous Alumina

Jacques-Edouard Moser, Ulf Anders Hagfeldt, Heewon Bahng

The development of push−pull organic dyes utilizing the donor−(π-conjugated bridge)−acceptor (D−π−A) motif has induced a paradigm shift in the design of efficient nanocrystalline dye-sensitized solar cells (DSSCs), offering control over the aesthetic prope ...

2018

TDDFT-Based Spin-Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects

Ivano Tavernelli

Carbon nanostructures (CNS) constitute an important class of materials derived from graphene that share remarkable photophysical and photochemical properties of potential interest for a number of technological applications, ranging from electron transport ...

Amer Chemical Soc2017

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

Probing ultrafast pi pi/n pi internal conversion in organic chromophores via K-edge resonant absorption

Jakob Grilj, Christoph Bostedt, Siyuan Wang

Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important excited-state relaxation chann ...

Nature Publishing Group2017

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

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

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

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

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

Multi-triplet bound states and finite-temperature dynamics in highly frustrated quantum spin ladders

Frédéric Mila, Bruce Normand

Low-dimensional quantum magnets at finite temperatures present a complex interplay of quantum and thermal fluctuation effects in a restricted phase space. While some information about dynamical response functions is available from theoretical studies of th ...

2016

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