Mondal, P.; Cazade, P.-A.; Das, A. K.; Bereau, T.; Meuwly, M.: Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry B 125 (19), S. 10928 - 10938 (2021)

Barua, S.; Khuntia, A.; Srivastav, P. P.; Vilgis, T. A.: Understanding the native and hydrothermally modified elephant foot yam (Amorphophallus paeoniifolius) starch system: A multivariate approach. LWT - Food Science and Technology 150, 111958 (2021)

Cabanas, A. M.; Rivas, R.; Perez, L. M.; Velez, J. A.; Diaz, P.; Clerc, M. G.; Pleiner, H.; Laroze, D.; Malomed, B. A.: A quasi-periodic route to chaos in a parametrically driven nonlinear medium. Chaos, Solitons and Fractals 151, 111089 (2021)

Li, Y.; Jiang, L.; Liu, W.; Xu, S.; Li, T.-Y.; Fries, F.; Zeika, O.; Zou, Y.; Ramanan, C.; Lenk, S. et al.; Scholz, R.; Andrienko, D.; Feng, X.; Leo, K.; Reineke, S.: Reduced Intrinsic Non-Radiative Losses Allow Room-Temperature Triplet Emission from Purely Organic Emitters. Advanced Materials 33 (39), 2101844 (2021)

Iscen, A.; Forero-Martinez, N. C.; Valsson, O.; Kremer, K.: Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants. The Journal of Physical Chemistry B 125 (38), S. 10854 - 10865 (2021)

Signorini, L. F.; Perego, C.; Potestio, R.: Protein self-entanglement modulates successful folding to the native state: A multi-scale modeling study. The Journal of Chemical Physics 155 (11), 115101 (2021)

Petersen, N.; Meyer, S.; Heinze, S.: Tuning exchange interactions in antiferromagnetic Fe/W(001) by 4d transition-metal overlayers. Physical Review B 104 (10), 104416 (2021)

Zhao, Y.; Kremer, K.: Proline Isomerization Regulates the Phase Behavior of Elastin-Like Polypeptides in Water. The Journal of Physical Chemistry B 125 (34), S. 9751 - 9756 (2021)

Steuer, J.; Kukharenko, O.; Riedmiller, K.; Hartig, J. S.; Peter, C.: Guanidine-II aptamer conformations and ligand binding modes through the lens of molecular simulation. Nucleic Acids Research (London) 49 (14), S. 7954 - 7965 (2021)

Khan, J. I.; Alamoudi, M. A.; Chaturvedi, N.; Ashraf, R. S.; Nabi, M. N.; Markina, A.; Liu, W.; Dela Pena, T. A.; Zhang, W.; Aleveque, O. et al.; Harrison, G. T.; Alsufyani, W.; Levillain, E.; De Wolf, S.; Andrienko, D.; McCulloch, I.; Laquai, F.: Impact of Acceptor Quadrupole Moment on Charge Generation and Recombination in Blends of IDT-Based Non-Fullerene Acceptors with PCE10 as Donor Polymer. Advanced Energy Materials 11 (28), 2100839 (2021)

Mondal, A.; Paterson, L.; Cho, J.; Lin, K.-H.; van der Zee, B.; Wetzelaer, G.-J. A. H.; Stankevych, A.; Vakhnin, A.; Kim, J.-J.; Kadashchuk, A. et al.; Blom, P. W. M.; May, F.; Andrienko, D.: Molecular library of OLED host materials - Evaluating the multiscale simulation workflow. Chemical Physics Reviews 2 (3), 031304 (2021)

Rydzewski, J.; Valsson, O.: Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling. The Journal of Physical Chemistry A 125 (28), S. 6286 - 6302 (2021)

Santra, A.; Dünweg, B.; Prakash, R. J.: Universal scaling and characterization of gelation in associative polymer solutions. Journal of Rheology 65 (4), S. 549 - 581 (2021)

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), S. 2370 - 2373 (2021)

Girard, M.; Bereau, T.: Finite-size transitions in complex membranes. Biophysical Journal 120 (12), S. 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), S. 5809 - 5822 (2021)