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 Machine-learning: J. Chem. Theory Comput., 2020, 16, p. 3194

Electroluminescent perovskite nanocrystals - From tailor-made assemblies to optoelectronic properties

Collaborators: Wolfgang Bruetting, Markus Scheele, Mukunda Mandal

Funding: DFG, SPP 2196, 1.1.2020-31.12.2022

Bottom-up coarse-grained simulations of OLED morphologies

Collaborators: Falk May, Naomi Kinaret, Kun-Han Lin, Christoph Scherer

Funding: MERCK Darmstadt, 1.7.2020-30.8.2022

Exploring the Quantum Character of Interfacial Excitations at the Donor-Acceptor Heterojunction - Towards Efficient Organic Solar Cells with Minimum Energy Offset

Collaborators: Dieter Neher, Safa Shoaee, Christoph Brabec, Wenlan Liu

DFG, project 460766640, 1.1.2021-31.12.2022

A microscopic picture of charge separation in non-fullerene organic solar cells

Collaborators: Frederic Laquai, Derya Baran, Wenlan Liu

Funding: GRC project KAUST 1.4.2019-31.3.2022

Many-body effects and optimized mapping schemes for systematic coarse-graining

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 and extraction in polymer: fullerene bulk heterojunction organic solar cells

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

Funding: SPP 1355: Elementary Processes of Organic Photovoltaics [2012-2016]