Chemical Bonding
Developing models and understanding the nature of chemical bonds
Kohn-Sham molecular orbital theory
​
Energy decomposition analysis​
​
Voronoi deformation density
​
Revealing causal relationships between energies, molecular geometries, and other properties
Intermolecular Interactions
Understanding the nature of intermolecular interactions
Intermolecular covalent interactions
​​
The exact electrostatic interactions
​
Steric effects
​
Cooperativity in supramolecular systems
​
Metallophilicity
Chemical Reactivity & Catalysis
Applying our models to understand chemical reactivity
Activation strain model
​
Explain barrier heights
​
Show reaction mechanisms
​
Understand elementary reactions
​
Design catalysts
Software Development
Developing novel software & facilitate extensive analyses
PyFrag
​
PyOrbb
​
TCPlot
​
QUILD
​​
Aromaticity & Hypervalence
Investigation of special bonding motifs, revising textbook explanations
Bond length equalization
​
Electron delocalization
​
Violating the octet rule
​​
DNA Stability
Revealing the many faces of DNA stability through quantum-chemical computations
DNA replication
​
DNA Quadruplexes
​
GC and AT base-pairs
​​
Photon Harvesting & Emission
Properties of organic dye molecules
Design functional UV/vis dyes
​
Tuning absorption properties
​
Tuning transition energies and oscillator strength
​​
