Publikationen | AK Kremer

Baptista, L. A.; Sevilla, M.; Wagner, M.; Kremer, K.; Cortes Huerto, R.: Chilling alcohol on the computer: isothermal compressibility and the formation of hydrogen-bond clusters in liquid propan-1-ol. European Physical Journal E 46 (11), 117 (2023)

Zhugayevych, A.; Sun, W.; van der Heide, T.; Lien-Medrano, C. R.; Frauenheim, T.; Tretiak, S.: Benchmark Data Set of Crystalline Organic Semiconductors. Journal of Chemical Theory and Computation 19 (22), S. 8481 - 8490 (2023)

Arenhart Soares, F.; Martinez-Denegri, G.; Baptista, L. A.; Ślęczkowski, P.; Steinbüchel, A.: Balancing the Push-Pull Effect on the Synthesis and Fluorescent Properties of New ESIPT Dyes for Thin Film Applications. The Journal of Physical Chemistry C 127 (35), S. 17624 - 17636 (2023)

Sachnik, O.; Tan, X.; Dou, D.; Haease, C.; Kinaret, N.; Lin, K.-H.; Andrienko, D.; Baumgarten, M.; Graf, R.; Wetzelaer, G.-J. A. H. et al.; Michels, J. J.; Blom, P. W. M.: Elimination of charge-carrier trapping by molecular design. Nature Materials 22, S. 1114 - 1120 (2023)

Sen, N.; Minocha, P.; Dutta, A.: Technology licensing and collusion. International journal of economic theory 19 (3), S. 694 - 752 (2023)

Vance, J.; Xu, Z.-H.; Tretyakov, N.; Stühn, T.; Rampp, M.; Eibl, S.; Junghans, C.; Brinkmann, A.: Code modernization strategies for short-range non-bonded molecular dynamics simulations. Computer Physics Communications 290, 108760 (2023)

Kaygisiz, K.; Rauch-Wirth, L.; Dutta, A.; Yu, X.; Nagata, Y.; Bereau, T.; Münch, J.; Synatschke, C. V.; Weil, T.: Data-mining unveils structure-property-activity correlation of viral infectivity enhancing self-assembling peptides. Nature Communications 14, 5121 (2023)

Hsu, H.-P.; Kremer, K.: Glass transition temperature of (ultra-)thin polymer films. The Journal of Chemical Physics 159 (7), 071104 (2023)

Brand, H. R.; Pleiner, H.: External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets. The Journal of Chemical Physics 159 (6), 064504 (2023)

Kaygisiz, K.; Dutta, A.; Rauch-Wirth, L.; Synatschke, C. V.; Münch, J.; Bereau, T.; Weil, T.: Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings. Biomaterials Science 11 (15), S. 5251 - 5261 (2023)

Barua, S.; Luciano, G.; Ahmed, J.; Srivastav, P. P.; Vilgis, T. A.: Physics of Starch System: Rheological and Mechanical Properties of Hydrothermally Modified Elephant Foot Yam Starch. Food Biophysics 2023 (2023)

Sawade, K.; Marx, A.; Peter, C.; Kukharenko, O.: Combining molecular dynamics simulations and scoring method to computationally model ubiquitylated linker histones in chromatosomes. PLoS Computational Biology 19 (8), e1010531 (2023)

Mohr, B.; van der Mast, D.; Bereau, T.: Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics. Journal of Chemical Theory and Computation 19 (14), S. 4770 - 4779 (2023)

Baptista, L. A.; Zhao, Y.; Kremer, K.; Mukherji, D.; Cortes-Huerto, R.: Stabilizing α-Helicity of a Polypeptide in Aqueous Urea: Dipole Orientation or Hydrogen Bonding? ACS Macro Letters 12 (7), S. 841 - 847 (2023)

Zhugayevych, A.; Lin, K.-H.; Andrienko, D.: Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors. The Journal of Chemical Physics 159 (2), 024107 (2023)

Hsu, H.-P.; Singh, M. K.; Cang, Y.; Therien-Aubin, H.; Mezger, M.; Berger, R.; Lieberwirth, I.; Fytas, G.; Kremer, K.: Free Standing Dry and Stable Nanoporous Polymer Films Made through Mechanical Deformation. Advanced Science 10 (18), 2207472 (2023)

Forero-Martinez, N. C.; Cortes-Huerto, R.; Ward, L.; Ballone, P.: Water Harvesting by Thermoresponsive Ionic Liquids: A Molecular Dynamics Study of the Water Absorption Kinetics and of the Role of Nanostructuring. Journal of Physical Chemistry B 127 (24), S. 5494 - 5508 (2023)

Prajapati, R. V. V.; Prajapati, V. D. D.; Purohit, V. B. B.; Baptista, L. A.; Avalani, J. R. R.; Sapariya, N. H. H.; Karad, S. C. C.; Raval, D. K. K.: N-Chlorosuccinimide Mediated Direct C-H Thiocyanation of 1-Aryl-5-pyrazolones at Room Temperature. ChemistrySelect 8 (22), e202301018 (2023)

Girard, M.; Bereau, T.: Induced asymmetries in membranes. Biophysical Journal 122 (11), S. 2092 - 2098 (2023)

Hartge, H. M.; Flöter, E.; Vilgis, T. A.: Crystallization in highly supersaturated, agitated sucrose solutions. Physics of Fluids 35 (6), 064120 (2023)