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Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations, , , and . Nanoscale, 3 (9): 3714-3720 (2011)Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations, , , , and . The Journal of Physical Chemistry B, 112 (29): 8591-8599 (2008)PMID: 18590304.Thermal rectification in nanosized model systems: A molecular dynamics approach, , , and . Phys. Rev. B, 81 (12): 125410 (March 2010)Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations, , , and . The Journal of Physical Chemistry C, 115 (33): 16451-16460 (2011)Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics - Crystal orbital analysis., , , , and . J. Comput. Chem., 32 (1): 121-133 (2011)Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations, , , , and . Nanotechnology, 21 (7): 075704 (2010)Simple views on surface stress and surface energy concepts, , and . Advances in Natural Sciences: Nanoscience and Nanotechnology, 5 (1): 013002 (2014)Soret and mass diffusion measurements and molecular dynamics simulations of n-pentane–n-decane mixtures, , , , and . The Journal of Chemical Physics, 116 (9): 3718-3729 (2002)Rationalization of the Behavior of Solid-Liquid Surface Free Energy of Water in Cassie and Wenzel Wetting States on Rugged Solid Surfaces at the Nanometer Scale, and . Langmuir, 27 (2): 637-645 (2011)Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate, , , , , , and . Journal of the American Chemical Society, 131 (43): 15825-15833 (2009)PMID: 19827790.