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- 2018
- Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
- 2017
- Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations
- The role of connectivity on electronic properties of lead iodide perovskite-derived compounds
- A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission
- Bonding in B₂ and B₂⁺ : insights from full configuration interaction and valence bond studies
- The rational design of a Au(I) precursor for focused electron beam induced deposition
- 13C NMR spectroscopy of N-heterocyclic carbenes can selectively probe σ donation in gold(I) complexes
- NMR shieldings from density functional perturbation theory : GIPAW versus all-electron calculations
- Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics
- 2016
- Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen