Academy of Finland
Funding decision
Name Vaara, Juha
Organisation OY
Project title
Quantum Simulations of Molecular Optical Properties in the Condensed Phase
Decision No. 258565
Decision date 19.12.2011
Funding period 01.04.2012 - 30.06.2016
Funding 265 737
WebFOCUS Report
Project description
The interaction of light with molecules is the crucial initial step of many biological processes. Light absorption of the chlorophylls and carotenoids is the initial process of the photosynthesis. Light absorption of retinal embedded in the rhodopsin protein triggers the human dim-light vision. In technological applications, light absorption of chromophores attached to titanium dioxide is the first step of the energy-capture process of solar cells of Grätzel type. The detailed mechanisms of the chemical reactions following light absorption are not elucidated. We investigate computationally what happens at the atomic level when the retinal molecule in the human eye, chlorophylls in the green leaves, and dye molecules in Grätzel cells absorb light. Computational approaches combining electronic structure theory and molecular dynamics simulations are developed and used in atomistic studies of the dyes, their interactions with surrounding molecules, and their spectroscopic properties.