Radu, M.; Kremer, K.: Enhanced Crystal Growth in Binary Lennard-Jones Mixtures. Physical Review Letters 118 (5), 055702 (2017)

Riegger, A.; Chen, C.; Zirafi, O.; Daiss, N.; Mukherji, D.; Walter, K.; Tokura, Y.; Stöckle, B.; Kremer, K.; Kirchhoff, F. et al.; Ng, D. Y. W.; Hermann, P. C.; Münch, J.; Weil, T.: Synthesis of Peptide-Functionalized Poly(bis-sulfone) Copolymers Regulating HIV-1 Entry and Cancer Stem Cell Migration. ACS Macro Letters 6 (3), pp. 241 - 246 (2017)

Rudzinski, J. F.; Lu, K.; Milner, S. T.; Maranas, J. K.; Noid, W. G.: Extended Ensemble Approach to Transferable Potentials for Low Resolution Coarse-Grained Models of Ionomers. Journal of Chemical Theory and Computation 13 (5), pp. 2185 - 2201 (2017)

Sanchez, M. A.; Kling, T.; Ishiyama, T.; van Zadel, M.-J.; Bisson, P. J.; Mezger, M.; Jochum, M. N.; Cyran, J. D.; Smit, W. J.; Bakker, H. J. et al.; Shultz, M. J.; Morita, A.; Donadio, D.; Nagata, Y.; Bonn, M.; Backus, E. H. G.: Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice. Proceedings of the National Academy of Sciences of the United States of America 114 (2), pp. 227 - 232 (2017)

Satarifard, V.; Heidari, M.; Mashaghi, S.; Tans, S. J.; Ejtehadi, M. R.; Mashaghi, A.: Topology of polymer chains under nanoscale confinement. Nanoscale 9 (33), pp. 12170 - 12177 (2017)

Schechtel, E.; Yan, Y. P.; Xu, X. F.; Cang, Y.; Tremel, W.; Wang, Z.; Li, B. W.; Fytas, G.: Elastic Modulus and Thermal Conductivity of Thiolene/TiO2 Nanocomposites. The Journal of Physical Chemistry C 121 (45), pp. 25568 - 25575 (2017)

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)