My research project at KTH aims to develop better models for chemical processes at surfaces between water and metals/metal oxides driven by ionizing radiation. In the study of these phenomena I often need to test a model by formulating it mathematically and solving it numerically using a combination of own specially written software and standard numerical libraries.
In order the get information on how fast a proposed chemical process is I turn to quantum chemistry. By doing ab initio modelling of small molecular models you can get energetics of a reaction accurate enough to predict kinetic parameters.
The software that I write are publicly available on github. The reason for why I publish my work there is twofold:
- It facilitates reproducibile research
- Other scientists are may use and improve upon my software.