Chemical Bonding
Developing models and understanding the nature of chemical bonds
Kohn-Sham molecular orbital theory
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Energy decomposition analysis​
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Voronoi deformation density
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Revealing causal relationships between energies, molecular geometries, and other properties

Intermolecular Interactions
Understanding the nature of intermolecular interactions
Intermolecular covalent interactions
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The exact electrostatic interactions
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Steric effects
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Cooperativity in supramolecular systems
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Metallophilicity

Chemical Reactivity & Catalysis
Applying our models to understand chemical reactivity
Activation strain model
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Explain barrier heights
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Show reaction mechanisms
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Understand elementary reactions
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Design catalysts

Software Development
Developing novel software & facilitate extensive analyses
PyFrag
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PyOrbb
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TCPlot
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QUILD
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Aromaticity & Hypervalence
Investigation of special bonding motifs, revising textbook explanations
Bond length equalization
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Electron delocalization
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Violating the octet rule
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DNA Stability
Revealing the many faces of DNA stability through quantum-chemical computations
DNA replication
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DNA Quadruplexes
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GC and AT base-pairs
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Photon Harvesting & Emission
Properties of organic dye molecules
Design functional UV/vis dyes
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Tuning absorption properties
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Tuning transition energies and oscillator strength
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