93 citations · 434 across the 11 of their papers we have counts for
11 papers
Effect of Halogen Substituents on Charge Transport Properties of n-type Organic Semiconductors: A Theoretical Study
Sara Roosta, Marcus Elstner, Weiwei Xie
Organic semiconductors (OSCs) have received much attention as promising materials for electronic devices. In this study, we investigate the impact of halogen groups on the charge t…
Charge Transfer Simulations using Hamiltonian Elements and Forces from Neural Networks
Philipp M. Dohmen, Mila Krämer, Patrick Reiser +3
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML…
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
Anders S. Christensen, Marcus Elstner, Qiang Cui
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular…
Structural stability versus conformational sampling in biomolecular systems: Why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?
P. Benjamin Woiczikowski, Tomáš Kubař, Rafael Gutiérrez +2
The electrical conduction properties of G4-DNA are investigated using a hybrid approach, which combines electronic structure calculations, molecular dynamics (MD) simulations, and…
Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach
R. Gutierrez, R. Caetano, P. B. Woiczikowski +3
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combi…
Charge transport through bio-molecular wires in a solvent: Bridging molecular dynamics and model Hamiltonian approaches
R. Gutierrez, R. Caetano, P. B. Woiczikowski +3
We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bi…