Quantum chemical investigation of excited molecules as precursors to renewable fuels
Title: Quantum chemical investigation of excited molecules as precursors to renewable fuels
SNIC Project: SNIC 2020/13-56
Project Type: SNIC Small Compute
Principal Investigator: Leandro Cid Gomes <leandro.cid@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2020-07-07 – 2021-08-01
Classification: 10405
Keywords:

Abstract

The project focus is to render information on the triplet excited states of biomolecules which are useful for renewable fuels synthesis through photochemical reactions. It will also be scope of this project the investigation of excited states of the so-called photosensitizers - the species to be used to capture light and transform it into useable energy on the chemical reactions. DFT/TDDFT calcuations will be applied in this project in order to get information on spin density, geometry and energy of the triplet excited states. With this information in hand, it will be possible to predict which molecules are the best candidates for photosensitized chemical reactions towards renewable liquid fuels.