112 citations · 138 across the 4 of their papers we have counts for
4 papers
Transiently delocalized states enhance hole mobility in organic molecular semiconductors
Samuele Giannini, Lucia Di Virgilio, Marco Bardini +13
There is compelling evidence that charge carriers in organic semiconductors (OSs) self-localize in nano-scale space because of dynamic disorder. Yet, some OSs, in particular recent…
Off-resonant coherent electron transport over three nanometers in multi-heme protein bioelectronic junctions
Zdenek Futera, Ichiro Ide, Ben Kayser +9
Multi-heme cytochromes (MHC) are fascinating proteins used by bacterial organisms to shuttle electrons within and between their cells. When placed in a solid state electronic junct…
Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals
Debashree Manna, Jochen Blumberger, Jan M. L. Martin +1
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from t…
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
H. Oberhofer, J. Blumberger
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed ph…