Package for charge/exciton transport simulations (VOTCA)

Core software developed and used by the group. It has several components: coarse-graining, evaluation of rates for charge and energy transfer, and kinetic Monte Carlo algorithm to solve the master equation.

For those who are interested in technical details, an overview can be found here:
Systematic coarse-graining: J. Chem. Theory Comput., 2009, 5, p. 3211
Charge and energy transport: J. Chem. Theory Comput., 2011, 7, p. 3335
Long-range Coulomb interactions: J. Chem. Theory Comput., 2016, 12, p. 4516

Three-body interactions in coarse-grained force-fields

Collaborators: Tristan Bereau, Rene Scheid, Christoph Scherer

Funding: TRR146 [2019-2022]

Non-fullerene acceptors

Collaborators: Frederic Laquai, Derya Baran, Anastasia Markina, Wenlan Liu

Funding: GRC project KAUST [2019-2021]

Stability of blue phosphorescent OLEDs

Collaborators: Christian Lennartz (BASF), Falk May (Merck), Pascal Kordt, Anton Melnyk

Funding: H20/20 project MOSTOPHOS [2015-2018]

Understanding of organic/organic and organic/inogranic interfaces

Collaborators: Christian Lennartz (BASF), Falk May (Merck), Robert Lobrincic, Paul Heimel (Innovation Lab), Pascal Kord, Leanne Paterson

Funding: BMBF project InterPhase [2015-2019]

Design of efficient host/guest systems for blue phosphorescent OLEDs

Collaborators: Christian Lennartz (BASF), Falk May, Pascal Kordt

Funding: BMBF project MESOMERIE [2009-2015]

Acceptor-substituted oligothiophene derivatives for OPVs

Collaborators: Chris Elschner, Moritz Riede, Karl Leo (IAPP Dresden), Roland Fitzner, Peter Baeuerle (Uni Ulm) Klaus Meerholz, Dirk Hertel (Uni Koeln), Carl Poelking

Funding: BMBF project MEDOS [2012-2015]

Charge photogeneration in polymer-fullerene blends

Collaborators: Frederic Laquai (MPIP), Dieter Neher (Uni Potsdam), Carsten Deibel (Uni Wuerzburg), Bjoern Baumeier, Manuel Schrader

Funding: SPP 1355 [2010-2014]