Publications | Dept. Kremer

Lin, K.-H.; Paterson, L.; May, F.; Andrienko, D.: Glass transition temperature prediction of disordered molecular solids. npj Computational Materials 7 (1), 179 (2021)

Joshi, B. L.; Graf, R.; Gindra, S.; Vilgis, T. A.: Effect of different derivatives of paraffin waxes on crystallization of eutectic mixture of cocoa butter-coconut oil. Current Research in Food Science 4, pp. 784 - 799 (2021)

Andrienko, D.: A personal recollection: A tribute to Yuriy Reznikov. Journal of Molecular Liquids 340, 108152 (2021)

Markina, A.; Lin, K.-H.; Liu, W.; Poelking, C.; Firdaus, Y.; Villalva, D. R.; Khan, J. I.; Paleti, S. H. K.; Harrison, G. T.; Gorenflot, J. et al.; Zhang, W.; De Wolf, S.; McCulloch, I.; Anthopoulos, T. D.; Baran, D.; Laquai, F.; Andrienko, D.: Chemical Design Rules for Non-Fullerene Acceptors in Organic Solar Cells. Advanced Energy Materials, 2102363 (2021)

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), pp. 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)

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), pp. 10854 - 10865 (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)

Pleiner, H.; Brand, H. R.: A two-fluid model for the formation of clusters close to a continuous or almost continuous transition. Rheologica Acta (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), pp. 9751 - 9756 (2021)

Cortes Huerto, R.; Praprotnik, M.; Kremer, K.; Delle Site, L.: From adaptive resolution to molecular dynamics of open systems. European Physical Journal B 94 (9), 189 (2021)

Barua, S.; Tudu, K.; Rakshit, M.; Srivastav, P. P.: Characterization and digestogram modeling of modified elephant foot yam (Amorphophallus paeoniifolius) starch using ultrasonic pretreated autoclaving. Journal of food process engineering, e13841 (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), pp. 7954 - 7965 (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, 2101844 (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), pp. 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), pp. 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)