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
