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)

Kordt, P.; Andrienko, D.: Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors. Journal of Chemical Theory and Computation 12 (1), S. 36 - 40 (2016)

Kordt, P.; Speck, T.; Andrienko, D.: Finite-size scaling of charge carrier mobility in disordered organic semiconductors. Physical Review B 94 (1), 014208 (2016)

Kreis, K.; Potestio, R.: The relative entropy is fundamental to adaptive resolution simulations. The Journal of Chemical Physics 145 (4), 044104 (2016)

Kreis, K.; Potestio, R.; Kremer, K.; Fogarty, A. C.: Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 12 (8), S. 4067 - 4081 (2016)

Kreis, K.; Tuckerman, M. E.; Donadio, D.; Kremer, K.; Potestio, R.: From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation 12 (7), S. 3030 - 3039 (2016)

Krishnamani, V.; Globisch, C.; Peter, C.; Deserno, M.: Breaking a virus: Identifying molecular level failure modes of a viral capsid by multiscale modeling. European Physical Journal - Special Topics 225 (8-9), S. 1757 - 1774 (2016)

Lechner, C.; Pannier, B.; Baranek, P.; Forero-Martinez, N. C.; Vach, H.: First-Principles Study of the Structural, Electronic, Dynamic, and Mechanical Properties of HOPG and Diamond: Influence of Exchange-Correlation Functionals and Dispersion Interactions. The Journal of Physical Chemistry C 120 (9), S. 5083 - 5100 (2016)