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- 2016
- A practical guide to density matrix embedding theory in quantum chemistry
- 2015
- A comparison of barostats for the mechanical characterization of metal-organic frameworks
- Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function
- 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