20 citations · 20 across the 4 of their papers we have counts for
4 papers
Predicting the Inorganic Exciton Peak Position in 2D Hybrid Organic-Inorganic Perovskites from Hybrid Density Functional Theory
Svenja Janke
Modelling the inorganic exciton contribution to 2D hybrid organic-inorganic perovskites is essential to understand their properties and screen for new materials. Here, we combine h…
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
James Gardner, Daniel Corken, Svenja M. Janke +2
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting…
NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase
James Gardner, Oscar A. Douglas-Gallardo, Wojciech G. Stark +4
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics…
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory
Svenja M. Janke, Mariana Rossi, Sergey V. Levchenko +3
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components…