Rudzinski, J. F.; Kloth, S.; Woerner, S.; Pal, T.; Kremer, K.; Bereau, T.; Vogel, M.: Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics: Condensed Matter 33 (22), 224001 (2021)

Brunk, A.; Dünweg, B.; Egger, H.; Habrich, O.; Lukáčová-Medvid'ová, M.; Spiller, D.: Analysis of a viscoelastic phase separation model. Journal of Physics: Condensed Matter 33 (23), 234002 (2021)

Xu, C.; Xu, S.; Wang, Z.; Fenga, D.: Experimental investigation of flow and heat transfer characteristics of pulsating flows driven by wave signals in a microchannel heat sink. International Communications in Heat and Mass Transfer 125, 105343 (2021)

Liu, B.; Pavlou, C.; Wang, Z.; Cang, Y.; Galiotis, C.; Fytas, G.: Determination of the elastic moduli of CVD graphene by probing graphene/polymer Bragg stacks. 2D Materials 8 (3), 035040 (2021)

Tubiana, L.; Kobayashi, H.; Potestio, R.; Dünweg, B.; Kremer, K.; Virnau, P.; Daoulas, K.: Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators. Journal of Physics: Condensed Matter 33 (20), 204003 (2021)

Pleiner, H.; Menzel, A. M.; Brand, H. R.: Macroscopic behavior of materials composed of two elastic media. Physical Review B 103 (17), 174304 (2021)

Li, B.; Daoulas, K.; Schmid, F.: Dynamic coarse-graining of polymer systems using mobility functions. Journal of Physics: Condensed Matter 33 (19), 194004 (2021)

Baptista, L. A.; Dutta, R. C.; Sevilla, M.; Heidari, M.; Potestio, R.; Kremer, K.; Cortes Huerto, R.: Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method. Journal of Physics: Condensed Matter 33 (18), 184003 (2021)

Stankevych, A.; Vakhnin, A.; Andrienko, D.; Paterson, L.; Genoe, J.; Fishchuk, I.; Baessler, H.; Koehler, A.; Kadashchuk, A.: Density of States of OLED Host Materials from Thermally Stimulated Luminescence. Physical Review Applied 15 (4), 044050 (2021)

Harrelson, T. F.; Dettmann, M.; Scherer, C.; Andrienko, D.; Moule, A. J.; Faller, R.: Computing inelastic neutron scattering spectra from molecular dynamics trajectories. Scientific Reports 11 (1), 7938 (2021)

Bause, M.; Bereau, T.: Reweighting non-equilibrium steady-state dynamics along collective variables. The Journal of Chemical Physics 154 (13), 134105 (2021)

Paterson, A. F.; Li, R.; Markina, A.; Tsetseris, L.; MacPhee, S.; Faber, H.; Emwas, A.-H.; Panidi, J.; Bristow, H.; Wadsworth, A. et al.; Baran, D.; Andrienko, D.; Heeney, M.; McCulloch, I.; Anthopoulos, T. D.: N-Doping improves charge transport and morphology in the organic non-fullerene acceptor O-IDTBR dagger. Journal of Materials Chemistry C 9 (13), S. 4486 - 4495 (2021)

Quintans, C.S.; Andrienko, D.; Domke, K. F.; Aravena, D.; Koo, S.; Díez-Pérez, I.; Aragonès, A. C.: Tuning Single-Molecule Conductance by Controlled Electric Field-Induced trans-to-cis Isomerisation. Applied Sciences 11 (8), 3317 (2021)

Kleinwächter, I. S.; Pannwitt, S.; Centi, A.; Hellmann, N.; Thines, E.; Bereau, T.; Schneider, D.: The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity. Membranes 11 (4), 254 (2021)

Parisi, D.; Costanzo, S.; Jeong, Y.; Ahn, J.; Chang, T.; Vlassopoulos, D.; Halverson, J. D.; Kremer, K.; Ge, T.; Rubinstein, M. et al.; Grest, G. S.; Srinin, W.; Grosberg, A. Y.: Nonlinear Shear Rheology of Entangled Polymer Rings. Macromolecules 54 (6), S. 2811 - 2827 (2021)

Karuthedath, S.; Gorenflot, J.; Firdaus, Y.; Chaturvedi, N.; De Castro, C. S. P.; Harrison, G. T.; Khan, J. I.; Markina, A.; Balawi, A. H.; Peña, T. A. D. et al.; Liu, W.; Liang, R.-Z.; Sharma, A.; Paleti, S. H. K.; Zhang, W.; Lin, Y.; Alarousu, E.; Anjum, D. H.; Beaujuge, P. M.; Wolf, S. D.; McCulloch, I.; Anthopoulos, T. D.; Baran, D.; Andrienko, D.; Laquai, F.: Intrinsic efficiency limits in low-bandgap non-fullerene acceptor organic solar cells. Nature Materials 20, S. 378 - 384 (2021)

Stieffenhofer, M.; Bereau, T.; Wand, M.: Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials 9 (3), 031107 (2021)

Liu, W.; Kotadiya, N. B.; Blom, P.; Wetzelaer, G.-J.; Andrienko, D.: Molecular Origin of Balanced Bipolar Transport in Neat Layers of the Emitter CzDBA. Advanced Materials Technologies 6 (2), 2000120 (2021)

Cang, Y.; Lee, J.; Wang, Z.; Yan, J.; Matyjaszewski, K.; Bockstaller, M. R.; Fytas, G.: Transparent Hybrid Opals with Unexpected Strong Resonance‐Enhanced Photothermal Energy Conversion. Advanced Materials 33 (2), 2004732 (2021)

Banerjee, A.; Jasrasaria, D.; Niblett, S. P.; Wales, D. J.: Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization. Journal of Physical Chemistry A 125 (17), S. 3776 - 3784 (2021)