DFT calculation of small molecules for the lundberg lab
Title: DFT calculation of small molecules for the lundberg lab
DNr: NAISS 2023/22-347
Project Type: NAISS Small Compute
Principal Investigator: Guillermo Ahumada <gahumada@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2023-03-28 – 2024-04-01
Classification: 10405


Studying small molecules is essential for understanding their properties and designing new materials. Density Functional Theory (DFT) calculations have become a valuable tool for predicting small molecules' electronic and structural properties. However, these computationally intensive calculations require supercomputers to obtain accurate results. This proposal aims to acquire access to supercomputing resources to perform DFT calculations on small molecules and relate the results to experimental data. Our proposed research will focus on using DFT calculations to gain insights into small molecules' electronic and structural properties. We will explore the behavior of these molecules under different environmental conditions, including solvents and varying temperatures and pressures. We will also investigate the reaction mechanisms of small molecules to design new synthetic strategies or optimize existing ones, specifically in organic electrosynthesis. Access to supercomputing resources will enable us to perform accurate and efficient DFT calculations on complex small molecules. Our proposed research will contribute to advancing computational chemistry and material science by providing valuable insights into the behavior of small molecules in organic electrosynthesis. The results of our research will have practical applications in the field.