Der-you Kao

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

Der-you Kao, Kushantha P. K. Withanage, Torsten Hahn et al. · The Journal of Chemical Physics · 2017 · 46 citations · Full text

Engineering, Optimal Local Orbitals, Self-consistent Self-interaction +17

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Der-you Kao, Mark R. Pederson, Torsten Hahn et al. · Magnetochemistry · 2017 · 22 citations · Full text

Engineering, Magnetic Resonance, Computational Chemistry +21

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

Kai Trepte, Sebastian Schwalbe, Torsten Hahn et al. · Journal of Computational Chemistry · 2018 · 19 citations · Full text

Pulay Correction, Quantum Science, Engineering +13

Use of Löwdin orthogonalised Fermi orbitals for self-interaction corrections in an iron porphyrin

Der-you Kao, Mark R. Pederson · Molecular Physics · 2016 · 12 citations

Engineering, Fermi Orbitals, Iron Porphyrin +18

The Need for Laboratory Measurements and Ab Initio Studies to Aid Understanding of Exoplanetary Atmospheres

Jonathan J. Fortney, Tyler D. Robinson, Shawn Domagal‐Goldman et al. · arXiv (Cornell University) · 2019 · 10 citations · Full text

Clear Trajectory, Exoplanet Atmosphere, Exoplanet Formation +10