Publications

  • G. Knizia, Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts J. Chem. Theory Comput., 9 4834 (2013)

    This article introduced the intrinsic atomic orbitals (IAOs) and intrinsic bond orbitals (IBOs). Publications using IBOs or other IAO-derived quantities (e.g., charges, bond orders) should cite this.

  • G. Knizia, J.E.M.N. Klein, Electron flow in reaction mechanisms --- revealed from first principles Angew. Chem. Int. Ed. 54 5518 (2015)

    This article showed that curly arrow reaction mechanisms do, in fact, have a physical basis, and moreover can be easily obtained by following IBO changes along a reaction path. Publications using IboView to investigate reaction mechanisms should cite this, and a citation would also be appreciated for other applications of IboView, as this is what IboView was primarily developed for.

Academic citations support us, and help us to defend spending resources on the continued development of IboView (and related software).