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Using VOTCA

T. Vehoff, B. Baumeier, A. Troisi and D. Andrienko, Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity, J. Am. Chem. Soc. 2010, 132 (33), pp 11702–11708.

T. Vehoff, B. Baumeier and D. Andrienko, Charge transport in columnar mesophases of carbazole macrocycles, J. Chem. Phys., 2010, 133, 134901.

A. Lukyanov and D. Andrienko, Extracting nondispersive charge carrier mobilities of organic semiconductors from simulations of small systems, Phys. Rev. B 82, 193202 (2010)

B. P. Lambeth, Jr., C. Junghans, K. Kremer, C. Clementi and L. Delle Site, Communication: On the locality of Hydrogen bond networks at hydrophobic interface,  J. Chem. Phys., 2010, 133, 221101.

A.J. Rzepiela, M. Louhivuori, C. Peter and S. Marrink, Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites, Phys. Chem. Chem. Phys., 2011, 13, pp. 10437-10448.

D. Fritz, K. Koschke, V.A. Harmandaris, N.F.A. van der Vegt and K. Kremer, Multiscale modeling of soft matter: scaling of dynamics, Phys. Chem. Chem. Phys., 2011, 13, pp. 10412-10420.

F. May, V. Marcon,  H. M. Ryan, F.Grozema and D. Andrienko, Relationship between supramolecular assembly and charge-carrier mobility in perylenediimide derivatives: The impact of side chains, Journal of Materials Chemistry 2011, 21(26), pp. 9538-9545.

S. Y. Mashayak and N. R. Aluru, Thermodynamic state-dependent structure-based coarse-graining of confined water, J. Chem. Phys., 2012, 137, 214707


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