Computational Chemistry Projects

I have been involved in several computational chemistry projects during my studies and research. Below are some of the notable projects:

Simulation of a SubPc Molecular Junction using Redfield Theory

During my master’s thesis, I investigated the conductance of a single molecule gold-SubPc junction through simulation using the Redfield master equation. Both real and imaginary polarizabilities were employed to describe the electrodes and a QM/MM approach was used to compute the junctions, as it is unfeasible to use large calculations on these systems.

Development of the Penguin Program

I contributed to the development of the Penguin program, an open-source Python program for electronic structure calculations based on coupled cluster theory. I contributed to the implementation of the Core-Valence Separation (CVS) approach for calculating core-excited states and had a great deal of time working on the manual and testing of the program.

Machine Learning Projects

Prediction of Magic: The Gathering cards - Using machine learning

In collaboration with August Heegaard and Jacob Hallberg, we had to do a project during out course in Applied Machine Learning. The two others were quite interesed in Magic: The Gathering, so we decided to do a project on predict the colors of a Magic: The Gathering card based on different parameters. For more information of the project, please visit the project overview: Magic: The Gathering Card Color Prediction