544 citations · 776 across the 10 of their papers we have counts for
Showing 2018Show all
2 papers · 1 filter
physics.comp-ph2018
Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
Raul Laasner, William Huhn, Johannes Colell +4
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativisti…
cond-mat.mtrl-sci2018
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Chi Liu, William Huhn, Ke-Zhao Du +6
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on -conjugated organic cations, we predict quantitatively how varying the organic and inorganic compon…