SUPR
DFT energy optimization
Dnr:

NAISS 2024/22-1044

Type:

NAISS Small Compute

Principal Investigator:

Tim Åström

Affiliation:

Stockholms universitet

Start Date:

2024-09-02

End Date:

2025-10-01

Primary Classification:

10401: Analytical Chemistry

Webpage:

Allocation

Abstract

Textile pollutants are a growing concern as many of these culprits may result in long-term adverse health effects, including cancerogenesis, mutagenicity, reprotoxicity and/or skin sensitization. Therefore, we seek to find analytical methodologies to analyse these chemicals rapidly using liquid chromatography high-resolution mass spectrometry and to understand their ionization behaviour in the gas phase.