Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.; Bereau, T.: Data-driven equation for drug–membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)

Chen, C.; Singh, M. K.; Wunderlich, K.; Harvey, S.; Whitfield, C.; Zhou, Z.; Wagner, M.; Landfester, K.; Lieberwirth, I.; Fytas, G. et al.; Kremer, K.; Mukherji, D.; Ng, D. Y. W.; Weil, T.: Polymer cyclization for the emergence of hierarchical nanostructures. Nature Communications 12, 3959 (2021)

Báez-Cruz, R.; Baptista, L. A.; Ntim, S.; Manidurai, P.; Espinoza, S.; Ramanan, C.; Cortes Huerto, R.; Sulpizi, M.: Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: a combined experimental and simulation study. Journal of Physics: Condensed Matter 33 (25), 254005 (2021)

Berressem, F.; Scherer, C.; Andrienko, D.; Nikoubashman, A.: Ultra-coarse-graining of homopolymers in inhomogeneous systems. Journal of Physics: Condensed Matter 33 (25), 254002 (2021)

Girard, M.; Bereau, T.: Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal 120 (12), pp. 2370 - 2373 (2021)

Girard, M.; Bereau, T.: Finite-size transitions in complex membranes. Biophysical Journal 120 (12), pp. 2436 - 2443 (2021)

Chakraborty, D.; Banerjee, A.; Wales, D. J.: Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides. Journal of Physical Chemistry B 125 (22), pp. 5809 - 5822 (2021)

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), pp. 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)