Title:	When an electron meets a proton
DNr:	SNIC 2018/7-12
Project Type:	SNIC Small Compute
Principal Investigator:	Robin Tyburski <robin.tyburski@fysik.su.se>
Affiliation:	Uppsala universitet
Duration:	2018-02-26 – 2020-03-01
Classification:	10402
Keywords:

Abstract

Three separate projects related to the study of light harvesting molecules and catalysis require the use of theoretical calculations. The computational resources would be used to study the charge distribution and excited state properties of dyes used for dye-sensitised solar cells. Furthermore, geometries and relevant thermodynamic properties of molecular systems for proton coupled electron transfer will be calculated. The resources would also be used to calculate vibrational frequencies of suggested intermediates of a hydrogen-evolving catalyst in order to help in characterising these short lived species by their IR-spectra.