Student Projects
If you are interested in a project, contact the TheoCheM group
Design Principles
Secondary electrostatic interaction model
Predicting hydrogen bond strength
Chalcogen size & H-bond strength
The bigger the better!
Software Development
TCPlot
Automating plotting software
TCUtility
Develop methods to help chemists
Single-Atom Catalysis
Hydrogen evolution reaction
Towards green hydrogen
From homogeneous to heterogeneous catalysis
Pushing the limit!
Automation
Workflow Development
Automate the tedious stuff!
Chemical Discovery
Where innovation meets exploration
Chemical Bond Strength
Understanding bond theory
Atom size versus electronegativity difference
DNA & Metals
G-quadruplexes
Getting intimate with pollution metals
Metallophilicity
Orbital attraction and repulsion
Lewis Acid Catalysis
Rational Design of Ene Reactions
Increasing asynchronicity, decreasing Pauli repulsion
Hydrogen-Bonded Polymers
Linear chains of squaramides
Longer is stronger!
Benzene-1,3,5-triamide polymers
A matter of size
Pd/Fe Catalysis
Understanding trends on oxidative addition
Fe: C–H < C–Cl < C–C | Pd: C–Cl < C–H < C–C
Artificial Intelligence
Design New Catalysts
The catalyst for intelligent solutions
Training Models
Understand and predict
Computational Methods
PyFrag
Uncover the physical cause
PyOrbb
Automated orbital analyses
