Project B2: Many-body effects and optimized mapping schemes for systematic coarse-graining
The first goal of the B2 project is to provide the consortium with a platform for systematic coarse-graining via the open-source software package “Versatile Object-oriented Toolkit for Coarse-graining Applications” (VOTCA). Projects requiring swift parameterizations of coarse-grained models have already benefited from using this toolkit. The second goal is the development of coarse-grained potentials that capture more accurately many-body effects, by going beyond standard pair-wise interactions. To this end, we develop and test various coarse-graining strategies based on short-range three-body, local-density-dependent, and local-conformation-dependent potentials. Further, we devise optimized mapping schemes for coarse-grained representations using machine-learning techniques: In the previous funding period, we trained artificial neural networks for structural coarse-graining, and kernel-based methods to develop a general model for three-body potentials. Building upon our previous research, we will advance our coarse-graining strategies to better reproduce conformational details and dynamics, and also expand our scope to the automatic detection of coarse-grained variables and improved back-mapping schemes. Both projects contribute to the core development of the VOTCA package in the direction of the many-body coarse-grained potentials, justifying the collaborative proposal of two PIs. The developed techniques will be tested on a set of small organic molecules in a collaborative effort with MERCK Darmstadt, targeting in silico prediction of morphological, optical, and electronic properties of vacuum-deposited thin organic films.
Publications
Role of a trap in disordered OLED host-guest systems
A. Stankevych, N. Kinaret, A. Zhugayevych, R. Saxena, A. Vakhnin, K.-H. Lin, D. Andrienko, H. Bassler, A. Köhler, A. Kadashchuk
Physical Review Applied 25, 044005 (2026)
Link: https://doi.org/10.1103/pvvg-j94v
Coarse-graining of small molecules in inhomogeneous systems through local-density dependent potentials
Sayan Dutta, Denis Andrienko, Arash Nikoubashman
The Journal of Chemical Physics 164, 134115 (2026)
Link: https://doi.org/10.1063/5.0325129
Accurate coarse-graining of conjugated organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz, Will G. Noid, Denis Andrienko, Arash Nikoubashman
J. Chem. Theory Comput. 22, 3697-3708 (2026)
Link: https://doi.org/10.1021/acs.jctc.6c00079
Discerning Performance Bottlenecks of State-of-the-Art Narrow Bandgap Organic Solar Cells
A. Shukla, M. Pranav, G. He, Terence J. Blaskovits, D. Mascione, Y. Cao, Y. Gong, D.B. Riley, J.A. Steele, E. Solano, A. Ehm, M.S. Shadabroo, A. Armin, S. Shoaee, D.R.T. Zahn, Y. Li, L. Meng, F. Lang, D. Andrienko, D. Neher
Adv. Energy Materials 15, 32 (2025)
Link: https://doi.org/10.1002/aenm.202502398
Pure-blue single-layer organic light-emitting diodes based on trap-free hyperfluorescence
O. Sachnik, N. Kinaret, R. Saxena, M. Manz, W. Liu, J.T. Baskovits, D. Andrienko, J.J. Michels, P.W.M. Blom, G.-J.A.H. Wetzelaer
Nature Materials 24, 1742-1748 (2025)
Link: https://doi.org/10.1038/s41563-025-02294-8
Ternary Microphase Diagram of SBM Triblock Terpolymer Morphologies in Spherical Confinement
M. Trömer, E.M. Zirdehi, Y. Post, A. Nikoubashman, A.H. Gröschel
Journal of Polymer Science 63, 4424-4435 (2025)
Link: https://doi.org/10.1002/pol.20250090
Predicting molecular ordering in deposited molecular films
C. Scherer, N. Kinaret, K.-H. Lin, M. N. Qiasrani, F. Post, F. May, D. Andrienko
Adv. Energy Mater. 14, 2403124 (2024)
Link: https://doi.org/10.1002/aenm.202403124
An ab initio method on large sized molecular aggregate system: Predicting absorption spectra of crystalline organic semiconducting films
Wenlan Liu, Denis Andrienko
The Journal of Chemical Physics 158, 094108 (2023)
Link: https://doi.org/10.1063/5.0138748
Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors
Andriy Zhugyevych, Kun-Han Lin, Denis Andrienko
The Journal of Chemical Physics 159, 024107 (2023)
Link: https://doi.org/10.1063/5.0155488
Monitoring the Charge-Carrier-Occupied Density of States in Disordered
Organic Semiconductors under Nonequilibrium Conditions Using Thermally
Stimulated Luminescence Spectroscopy
Andrei Stankevych, Rishabh Saxena, Alexander Vakhnin, Falk May, Naomi Kinaret, Denis Andrienko, Jan Genoe, Heinz Bässler, Anna Köhler, Andreh Kadashchuk
Physical Review Applied 19, 054007 (2023)
Link: https://doi.org/10.1103/PhysRevApplied.19.054007
Open-circuit voltage of organic solar cells: interfacial roughness makes the difference
C. Pölking, J. Benduhn, D. Spoltore, M. Schwarze, S. Roland, F. Piersimoni, D. Neher, K. Leo, K. Vandewal, D. Andrienko
Comm. Phys. 5, 307 (2022)
Link: https://doi.org/10.1038/s42005-022-01084-x
Employing Artificial Neural Networks to Identify Reaction Coordinates and Pathways for Self-Assembly
Jörn H. Appeldorn, Simon Lemcke, Thomas Speck, Arash Nikoubashman
The Journal of Physical Chemistry B 126 (27), 5007-5016, (2022)
Link: https://doi.org/10.1021/acs.jpcb.2c02232
Glass transition temperature prediction of disordered molecular solids
Kun-Han Lin, Leanne Paterson, Falk May, Denis Andrienko
NPJ Comp. Materials 7, 179 (2021)
Link: https://doi.org/10.1038/s41524-021-00647-w
Chemical Design Rules for Non-Fullerene Acceptors in Organic Solar Cells
A. Markina, K.-H. Lin, W. Liu, C. Pölking, Y. Firdaus, D.R. Villalva, J.I. Khan, S.H.K. Paleti, G.T. Harrison, J. Gorenflot, W. Zhang, S. de Wolf, I. McCulloch, T.D. Anthopoulos, D. Baran, F. Laquai, D. Andrienko
Adv. Energy Materials 11, 2102363 (2021)
Link: https://doi.org/10.1002/aenm.202102363
Ultra-coarse-graining of homopolymers in inhomogeneous systems
Fabian Berressem, Christoph Scherer, Denis Andrienko, Arash Nikoubashman
Journal of Physics: Condensed Matter 33 (25), 254002 (2021)
Link: https://doi.org/10.1088/1361-648X/abf6e2
Computing inelastic neutron scattering spectra from molecular dynamics trajectories
Thomas F. Harrelson, Makena Dettmann, Christoph Scherer, Denis Andrienko, Adam J. Moulé, Roland Faller
Scientific Reports 11 (1), 7938 (2021)
Link: https://doi.org/10.1038/s41598-021-86771-5
BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
F. Berressem and A. Nikoubashman
The Journal of Chemical Physics 154, 124123 (2021)
Link: https://doi.org/10.1063/5.0045441
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
Christoph Scherer, René Scheid, Denis Andrienko, Tristan Bereau
Journal of Chemical Theory and Computation 16 (5), 3194-3204 (2020)
Link: https://doi.org/10.1021/acs.jctc.9b01256
Coil-Globule Collapse of Polystyrene Chains in Tetrahydrofuran-Water Mixtures
Tatiana I. Morozova, Arash Nikoubashman
The Journal of Physical Chemistry B 122, 2130-2137 (2018)
Link: https://doi.org/10.1021/acs.jpcb.7b10603
Flow Behavior of Chain and Star Polymers and Their Mixture
Deepika Srivastva, Arash Nikoubashman
Polymers 10, 599 (2018)
Link: https://doi.org/10.3390/polym10060599
Understanding three-body contributions to coarse-grained force fields
Christoph Scherer, Denis Andrienko
Physical Chemistry Chemical Physics 20 (34), 22387-22394 (2018)
Link: https://doi.org/10.1039/c8cp00746b
The PCPDTBT Family: Correlations between Chemical Structure, Polymorphism, and Device Performance
G. L. Schulz, F. S. U. Fischer, D. Trefz, A. Melnyk, A. Hamidi-Sakr, M. Brinkmann, D. Andrienko, S. Ludwigs
Macromolecules 50 (4), 1402-1414 (2017)
Link: https://doi.org/10.1021/acs.macromol.6b01698
Comparison of systematic coarse-graining strategies for soluble conjugated polymers
Christoph Scherer and Denis Andrienko
The European Physical Journal Special Topics 225, 1441-1461, (2016)
Link: https://doi.org/10.1140/epjst/e2016-60154-9