275 citations · 294 across the 7 of their papers we have counts for
3 papers · 1 filter
Polarizable Embedding QM/MM for Periodic Systems
Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen +3
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM sys…
Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
Darío Barreiro-Lage, Gianluca Levi, Hannes Jonssón +1
Calculations of the lowest valence π* as well as the 3s and higher energy 3pσ Rydberg excited states of the CO2 molecule are carried out using density functionals with variational…
Polaron Conductivity in -Fe2O3 Quenched by Adsorbed NO2
Tushar K. Ghosh, Elvar Ö. Jónsson, Stephan Steinhauer +2
Polaron-mediated charge transport in α-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polaron…