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- 2018
- Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions
- The Influence of the Exchange-Correlation Functional on the Non-Interacting Kinetic Energy and Its Implications for Orbital-Free Density Functional Approximations
- A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities
- Triplet state homoaromaticity: concept, computational validation and experimental relevance
- Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
- Method for making 2-electron response reduced density matrices approximately N-representable
- 2017
- Strategies for extending geminal-based wavefunctions : open shells and beyond
- Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
- Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism
- Analysis of molecular and (di)atomic dual-descriptor functions and matrices