Publikationen | AK Kremer

Bereau, T.; Andrienko, D.; Kremer, K.: Research Update: Computational materials discovery in soft matter. APL Materials 4 (5), 053101 (2016)

Bereau, T.; Kremer, K.: Protein-Backbone Thermodynamics across the Membrane Interface. The Journal of Physical Chemistry B 120 (26), S. 6391 - 6400 (2016)

Binder, K.; Hsu, H.-P.; Paul, W.: Understanding the stiffness of macromolecules: From linear chains to bottle-brushes. European Physical Journal - Special Topics 225 (8-9), S. 1663 - 1671 (2016)

Boereboom, J. M.; Potestio, R.; Donadio, D.; Bulo, R. E.: Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation 12 (8), S. 3441 - 3448 (2016)

Brand, H. R.; Pleiner, H.; Svensek, D.: Macroscopic behavior of polar nematic gels and elastomers. European Physical Journal E 39 (11), 105 (2016)

Chatterjee, D.; Vilgis, T. A.: Scaling Laws of Bottle-Brush Polymers in Dilute Solutions. Macromolecular Theory and Simulations 25 (6), S. 518 - 523 (2016)

Clisby, N.; Dünweg, B.: High-precision estimate of the hydrodynamic radius for self-avoiding walks. Physical Review E 94 (5), 052102 (2016)

Cortes Huerto, R.; Kremer, K.; Potestio, R.: Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations. The Journal of Chemical Physics 145 (14), 141103 (2016)

D'Avino, G.; Muccioli, L.; Castet, F.; Poelking, C.; Andrienko, D.; Soos, Z. G.; Cornil, J.; Beljonne, D.: Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics. Journal of Physics: Condensed Matter 28 (43), 433002 (2016)

de Oliveira, T. E.; Netz, P. A.; Kremer, K.; Junghans, C.; Mukherji, D.: C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids. The Journal of Chemical Physics 144 (17), 174106 (2016)

Delle Site, L.; Deserno, M.; Dünweg, B.; Holm, C.; Peter, C.; Pleiner, H.: Modern simulation approaches in soft matter science: From fundamental understanding to industrial applications. European Physical Journal - Special Topics 225 (8-9), S. 1317 - 1321 (2016)

Duboue-Dijon, E.; Fogarty, A. C.; Hynes, J. T.; Laage, D.: Dynamical Disorder in the DNA Hydration Shell. Journal of the American Chemical Society 138 (24), S. 7610 - 7620 (2016)

El Hage, K.; Bereau, T.; Jakobsen, S.; Meuwly, M.: Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation 12 (7), S. 3008 - 3019 (2016)

Fogarty, A. C.; Potestio, R.; Kremer, K.: A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site. Proteins: Structure, Function, and Bioinformatics 84 (12), S. 1902 - 1913 (2016)

Greco, C.; Jiang, Y.; Chen, J. Z. Y.; Kremer, K.; Daoulas, K. C.: Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations. The Journal of Chemical Physics 145 (18), 184901 (2016)

Han, H. X.; Feng, L.; Xiong, S.; Shiga, T.; Shiomi, J.; Volz, S.; Kosevich, Y. A.: Long-range interatomic forces can minimize heat transfer: From slowdown of longitudinal optical phonons to thermal conductivity minimum. Physical Review B 94 (5), 054306 (2016)

Heidari, M.; Cortes-Huerto, R.; Donadio, D.; Potestio, R.: Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics 225 (8-9), S. 1505 - 1526 (2016)

Hodges, E.; Cooke, B. M.; Sevick, E. M.; Searles, D. J.; Dünweg, B.; Prakash, J. R.: Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. Soft Matter 12 (48), S. 9803 - 9820 (2016)

Hsu, H.-P.; Kremer, K.: Static and dynamic properties of large polymer melts in equilibrium. The Journal of Chemical Physics 144 (15), 154907 (2016)

Johnston, K.; Peköz, R.; Donadio, D.: Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. Surface Science 644, S. 113 - 121 (2016)