Search results

Matysiak, S.; Clementi, C.; Praprotnik, M.; Kremer, K.; Delle Site, L.: Modeling diffusive dynamics in adaptive resolution simulation of liquid water. Journal of Chemical Physics 128 (2), 024503 (2008)

Peter, C.; Delle Site, L.; Kremer, K.: Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal. Soft Matter 4 (4), pp. 859 - 869 (2008)

Praprotnik, M.; Delle Site, L.; Kremer, K.: Multiscale simulation of soft matter: From scale bridging to adaptive resolution. Annual Review of Physical Chemistry 59, pp. 545 - 571 (2008)

Praprotnik, M.; Junghans, C.; Delle Site, L.; Kremer, K.: Simulation approaches to soft matter: Generic statistical properties vs. chemical details. Computer Physics Communications 179 (1-3), pp. 51 - 60 (2008)

Rühle, V.; Kirkpatrick, J.; Kremer, K.; Andrienko, D.: Coarse-grained modelling of polypyrrole morphologies. Physica Status Solidi B-Basic Solid State Physics 245 (5), pp. 844 - 848 (2008)

Vehoff, T.; Kirkpatrick, J.; Kremer, K.; Andrienko, D.: Atomistic force field and electronic properties of cerbazole: from monomer to macrocycle. Physica Status Solidi B-Basic Solid State Physics 245 (5), pp. 839 - 843 (2008)

Böckmann, M.; Peter, C.; Delle Site, L.; Doltsinis, N. L.; Kremer, K.; Marx, D.: Atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals. Journal of Chemical Theory and Computation 3 (5), pp. 1789 - 1802 (2007)

Guo, H. X.; Kremer, K.: Kinetics of the shear-induced isotropic-to-lamellar transition of an amphiphilic model system: A nonequilibrium molecular dynamics simulation study. The Journal of Chemical Physics 127 (5), 054902 (2007)

Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K.; Mann, B. A.; Voelkel, R.; Weiss, H.; Liew, C. C.: Ethylbenzene diffusion in polystyrene: United atom atomistic/coarse grained simulations and experiments. Macromolecules 40 (19), pp. 7026 - 7035 (2007)

Harmandaris, V. A.; Reith, D.; van der Vegt, N. F. A.; Kremer, K.: Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene. Macromolecular Chemistry and Physics 208 (19-20), pp. 2109 - 2120 (2007)

Kirkpatrick, J.; Marcon, V.; Nelson, J.; Kremer, K.; Andrienko, D.: Charge mobility of discotic mesophases: A multiscale quantum and classical study. Physical Review Letters 98 (22), 227402 (2007)

Praprotnik, M.; Delle Site, L.; Kremer, K.: A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation. The Journal of Chemical Physics 126 (13), 134902 (2007)

Praprotnik, M.; Kremer, K.; Delle Site, L.: Adaptive molecular resolution via a continuous change of the phase space dimensionality. Physical Review E 75 (1), 017701 (2007)

Praprotnik, M.; Kremer, K.; Delle Site, L.: Fractional dimensions of phase space variables: a tool for varying the degrees of freedom of a system in a multiscale treatment. Journal of Physics A: Mathematical and Theoretical 40 (15), pp. F281 - F288 (2007)

Praprotnik, M.; Matysiak, S.; Delle Site, L.; Kremer, K.; Clementi, C.: Adaptive resolution simulation of liquid water. Journal of Physics: Condensed Matter 19 (29), 292201 (2007)

Reynwar, B. J.; Illya, G.; Harmandaris, V. A.; Müller, M. M.; Kremer, K.; Deserno, M.: Aggregation and vesiculation of membrane proteins by curvature-mediated interactions. Nature 447 (7143), pp. 461 - 464 (2007)

Andrienko, D.; Marcon, V.; Kremer, K.: Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives. The Journal of Chemical Physics 125 (12), 124902 (2006)

Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K.: Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations. Macromolecules 39 (19), pp. 6708 - 6719 (2006)

Hess, B.; Leon, S.; van der Vegt, N.; Kremer, K.: Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate. Soft Matter 2 (5), pp. 409 - 414 (2006)

Kremer, K.: Polymer dynamics: Long time simulations and topological constraints. Brazilian Journal of Physics 36 (3A), pp. 627 - 630 (2006)