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- 2014
- How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
- Nonvariational orbital optimization techniques for the AP1roG wave function
- 2013
- Governing parameters of long-range intramolecular S‑to‑N acyl transfers within (S)-acyl isopeptides
- A new mean-field method suitable for strongly correlated electrons: computationally facile antisymmetric products of nonorthogonal geminals
- Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
- Statistical validation of absolute configuration assignment in vibrational optical activity
- Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
- Multicenter bonding in ditetracyanoethylene dianion: a simple aromatic picture in terms of three-electron bonds
- Performance of DFT methods in momentum space: quantum similarity measures versus moments of momentum
- 2012
- Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)