Reactivity index based on orbital energies

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Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions

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An examination of density functional theories on isomerization energy calculations of organic molecules

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On Koopmans’ theorem in density functional theory

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F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex

(2010) Jiaxu Zhang et al.   Journal of Physical Chemistry Letters

Koopmans’ springs to life

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Imaging Nucleophilic Substitution Dynamics

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