Scherer, C.; Horbach, J.; Schmid, F.; Letz, M.: Negative thermal expansion of quartz glass at low temperatures: An ab initio simulation study. Journal of Non-Crystalline Solids 468, pp. 82 - 91 (2017)

Schulz, G. L.; Fischer, F. S. U.; Trefz, D.; Melnyk, A.; Hamidi-Sakr, A.; Brinkmann, M.; Andrienko, D.; Ludwigs, S.: The PCPDTBT Family: Correlations between Chemical Structure, Polymorphism, and Device Performance. Macromolecules 50 (4), pp. 1402 - 1414 (2017)

Sharifi Dehsari, H.; Heidari, M.; Halda Ribeiro, A.; Tremel, W.; Jakob, G.; Donadio, D.; Potestio, R.; Asadi, K.: Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles. Chemistry of Materials 29 (22), pp. 9648 - 9656 (2017)

Smrek, J.; Kremer, K.: Small Activity Differences Drive Phase Separation in Active-Passive Polymer Mixtures. Physical Review Letters 118 (9), 098002 (2017)

Spiegel, S.; Kremer, K.; Zifferer, G.; Olaj, O. F.: 25 Years of Macromolecular Theory and Simulations. Macromolecular Theory and Simulations 26 (1), 1600096 (2017)

Steiner, F.; Poelking, C.; Niedzialek, D.; Andrienko, D.; Nelson, J.: Influence of orientation mismatch on charge transport across grain boundaries in tri-isopropylsilylethynyl (TIPS) pentacene thin films. Physical Chemistry Chemical Physics 19 (17), pp. 10854 - 10862 (2017)

Tarenzi, T.; Calandrini, V.; Potestio, R.; Giorgetti, A.; Carloni, P.: Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme. Journal of Chemical Theory and Computation 13 (11), pp. 5647 - 5657 (2017)

Tretyakov, N.; Dünweg, B.: An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid. Computer Physics Communications 216, pp. 102 - 108 (2017)

Urzagasti, D.; Laroze, D.; Pleiner, H.: Two-dimensional localized chaotic patterns in parametrically driven systems. Physical Review E 95 (5), 052216 (2017)

Wehner, J.; Baumeier, B.: Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green's Functions Theory. Journal of Chemical Theory and Computation 13 (4), pp. 1584 - 1594 (2017)

Xiong, S.; Selli, D.; Neogi, S.; Donadio, D.: Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity. Physical Review B 95, 180301 (2017)

Zhang, J.; Milzetti, J.; Leroy, F.; Müller-Plathe, F.: Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate. The Journal of Chemical Physics 146 (11), 114503 (2017)

Zidek, J.; Milchev, A.; Jancar, J.; Vilgis, T. A.: Dynamic Mechanical Response of Hybrid Physical Covalent Networks - Molecular Dynamics Simulation. Macromolecular Symposia 373 (1), 1600147 (2017)

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), pp. 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), pp. 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), pp. 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), pp. 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)