Title:	Computational study of organic compounds in ground and excited states
DNr:	NAISS 2023/22-1190
Project Type:	NAISS Small Compute
Principal Investigator:	Rabia Ayub <rabiaay1@gmail.com>
Affiliation:	RISE Research Institute of Sweden
Duration:	2023-11-07 – 2024-12-01
Classification:	10405
Keywords:

Abstract

The project primarily concerns theoretical investigations of the organic reactions as well electronic properties of compounds using quantum chemical calculations methods. Gaussian16 software program package and Density functional theory (DFT) and TD-DFT methods will be employed to compute various electronic properties. I will investigate structure and electronic properties of compounds in their ground and the lowest excited states (T1 and S1). Computational chemistry tools in combination with the organic photochemistry and organic electrochemistry could provide an insight to develop new efficient organic reactions and new materials for applications in photovoltaics and pharmaceuticals. The aim is to tune the electronic properties of compounds theoretically. Therefore, computational calculations are needed to understand the ground and excited state potential energy surfaces to elucidate the mechanisms of organic reactions as well as to design new materials.