Publications of Christoph Junghans

Guzman, H. V.; Tretyakov, N.; Kobayashi, H.; Fogarty, A. C.; Kreis, K.; Krajniak, J.; Junghans, C.; Kremer, K.; Stühn, T.: ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation. Computer Physics Communications 238, pp. 66 - 76 (2019)

Wehner, J.; Brombacher, L.; Brown, J.; Junghans, C.; Caylak, O.; Khalak, Y.; Madhikar, P.; Tirimbo, G.; Baumeier, B.: Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP. Journal of Chemical Theory and Computation 14 (12), pp. 6253 - 6268 (2018)

Guzman, H. V.; Junghans, C.; Kremer, K.; Stuehn, T.: Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes. Physical Review E 96 (5), 053311 (2017)

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)

Mashayak, S. Y.; Jochum, M. N.; Koschke, K.; Aluru, N. R.; Rühle, V.; Junghans, C.: Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA. PLoS One 10 (7), e0131754 (2015)

Bevc, S.; Junghans, C.; Kremer, K.; Praprotnik, M.: Adaptive resolution simulation of salt solutions. New Journal of Physics 15, 105007 (2013)

Fritsch, S.; Junghans, C.; Kremer, K.: Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS. Journal of Chemical Theory and Computation 8 (2), pp. 398 - 403 (2012)

Fritsch, S.; Poblete, S.; Junghans, C.; Ciccotti, G.; Delle Site, L.; Kremer, K.: Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir. Physical Review Letters 108 (17), 170602 (2012)

Ganguly, P.; Mukherji, D.; Junghans, C.; van der Vegt, N. F. A.: Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions. Journal of Chemical Theory and Computation 8 (5), pp. 1802 - 1807 (2012)

Junghans, C.; Janke, W.; Bachmann, M.: Hierarchies in nucleation transitions. Computer Physics Communications 182 (9), pp. 1937 - 1940 (2011)

Rühle, V.; Junghans, C.: Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane. Macromolecular Theory and Simulations 20 (7), pp. 472 - 477 (2011)

Junghans, C.; Poblete, S.: A reference implementation of the adaptive resolution scheme in ESPResSo. Computer Physics Communications 181 (8), pp. 1447 - 1452 (2010)

Lambeth, B. P.; Junghans, C.; Kremer, K.; Clementi, C.; Delle Site, L.: Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces. Journal of Chemical Physics 133 (22), 221101 (2010)

Junghans, C.; Bachmann, M.; Janke, W.: Statistical mechanics of aggregation and crystallization for semiflexible polymers. EPL 87 (4), 40002 (2009)

Rühle, V.; Junghans, C.; Lukyanov, A.; Kremer, K.; Andrienko, D.: Versatile Object-Oriented Toolkit for Coarse-Graining Applications. Journal of Chemical Theory and Computation 5 (12), pp. 3211 - 3223 (2009)

Wang, H.; Junghans, C.; Kremer, K.: Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining? European Physical Journal E 28 (2), pp. 221 - 229 (2009)

Junghans, C.; Bachmann, M.; Janke, W.: Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles. Journal of Chemical Physics 128 (8), 085103 (2008)

Junghans, C.; Praprotnik, M.; Kremer, K.: Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat. Soft Matter 4 (1), pp. 156 - 161 (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)

Junghans, C.; Praprotnik, M.; Delle Site, L.: Adaptive Resolution Schemes. In: Multiscale Simulation Methods in Molecular Sciences, pp. 359 - 379 (Eds. Grotendorst; J.; Attig; N.; Blügel et al.). Forschungszentrum Jülich, Jülich (2009)