Work Packages

WP1: A faster modelling of isolated EES.           

January 2012 – December 2014

An improved description of the absorption and fluorescence features of solvated dyes, through an efficient computation of vibronic effects and the optimization/selection of dedicated DFT functional.

One of WP1’s goals is to accurately compute ab initio the positions and intensities of all bands in optical spectra, so to be able to exactly simulate the shapes, and, subsequently to determine the reflection spectra. This allows predicting the chemical colour for a large number of derivatives, a systematic screening task extremely difficult with today’s tools.

 

WP2: Reactivity at the EES.                                         

 October 2012 – December 2015

The extension of step 1 to the modelling of a single excited-state surface (transition state, reaction path) in order to investigate reactions at the EES, first for proton transfer in biological systems, that are technically easier to model.

 

WP3: coupling between different EES.                          

October 2013- December 2016

The optimization of coupled EES to design new photochromes. This is a challenging stage as one needs to model simultaneously several EES reaction paths in large systems, an impossible task with today’s theoretical approaches at least for large systems.

Such computational strategy is actually in use only at low theoretical level for photochromes and subsequently limited to qualitative assessments. With MARCHES a more robust estimation of the coupling should be delivered

 

WP4: Interactions of EES with a surface.                     

October 2013- December 2016

The extension of previous steps to the modelling of the interactions of a molecule bonded to a surface, so to reach a description of the possible electron transfer between the two entities, one being in its EES. This last WP is challenging but would dramatically improve the description of the systems in realistic conditions.

Our aim is to reach a scheme able to predict if the interactions of the multi-addressable switch with a surface is prone to kill the useful excited-state or, on the contrary, might help the process by modifying the relative alignments of the reactive states of each individual entities.