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Publications
Helmholtz Centre Potsdam
GFZ German Research Centre for Geosciences
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Kowalski, P. M.; Wunder, B.; Jahn, S. (2013): Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T. Geochimica et Cosmochimica Acta, 101, 285-301.
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Sahle, C. J.; Sternemann, C.; Schmidt, C.; Lehtola, S.; Jahn, S.; Simonelli, L.; Huotari, S.; Hakala, M.; Pylkkänen, T.; Nyrow, A.; Mende, K.; Tolan, M.; Hämäläinen, K.; Wilke, M. (2013): Microscopic structure of water at elevated pressures and temperatures. Proceedings of the National Academy of Sciences, 110, 16, 6301-6306.
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Adjaoud, O.; Marquardt, K.; Jahn, S. (2012): Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling. Physics and Chemistry of Minerals, 39, 9, 749-760.
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Drewitt, J. W. E.; Jahn, S.; Cristiglio, V.; Bytchkov, A.; Leydier, M.; Brassamin, S.; Fischer, H. E.; Hennet, L. (2012): The structure of liquid calcium aluminates as investigated by neutron and high-energy x-ray diffraction in combination with molecular dynamics simulation methods. Journal of Physics: Condensed Matter, 24, 9, 099501.
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Haigis, V.; Jahn, S. (2012): Molecular dynamics simulations of Y in silicate melts and implications for element partitioning. Mineralogical Magazine, 76, 6, 1796.
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Haigis, V.; Salanne, M.; Jahn, S. (2012): Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth's deep mantle. Earth and Planetary Science Letters, 355-356, 102-108.
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Jahn, S. (2012): Shear deformation of olivine at high pressures and temperatures: An atomic scale perspective. Mineralogical Magazine, 76, 6, 1892.
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Jahn, S.; Wunder, B.; Koch-Müller, M.; Tarrieu, L.; Pöhle, M.; Watenphul, A.; Taran, M. N. (2012): Pressure-induced hydrogen bond symmetrisation in guyanaite, ß-CrOOH: evidence from spectroscopy and ab initio simulations. European Journal of Mineralogy, 24, 5, 839-850.
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Kowalski, P.; Wunder, B.; Jahn, S. (2012): Prediction of B, Li and Si equilibrium isotope fractionation between minerals, aqueous solutions, melts and metals at high P and T. Mineralogical Magazine, 76, 6, 1955.
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Spiekermann, G.; Steele-MacInnis, M.; Kowalski, P. M.; Schmidt, C.; Jahn, S. (2012): Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7, and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics. The Journal of Chemical Physics, 137, 164506.
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Wilke, M.; Jahn, S.; Schmidt, C.; Dubrail, J.; Appel, K.; Borchert, M.; Kvashnina, K.; Pascarelli, S.; Manning, C. E. (2013): Insights from X-ray absorption/fluorescence spectroscopy and ab-initio molecular dynamics on concentration and complexation of Zr and Hf in aqueous fluids at high pressure and temperature. Journal of Physics : Conference Series, 430, 1.
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Dubrail, J.; Jahn, S.; Wilke, M. (2012): Complexation of Zr and Hf in subduction zone fluids: Insights from ab initio molecular dynamics and x-ray absorption spectroscopy. General Assembly European Geosciences Union (Vienna, Austria 2012).
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Haigis, V.; Salanne, M.; Jahn, S. (2012): Thermal conductivity of minerals in the Earth's lower mantle from molecular dynamics. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-259.
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Jahn, S.; Gurmani, S. F.; Adjaoud, O. (2012): Atomic scale modeling of forsterite: grain boundary structure, self-diffusion and rheological properties. Conference Abstracts, 14th International Conference Experimental Mineralogy Petrology Geochemistry - EMPG (Kiel, Germany 2012), 80.
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Jahn, S.; Spiekermann, G.; Dubrail, J.; Kowalski, P. (2012): From fluid speciation to the thermodynamics of fluid-rock interactions: Insights from DFT calculations. 243rd American Chemical Society National Meeting (San Diego, USA 2012), 18278.
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Jahn, S.; Spiekermann, G.; Schmidt, C. (2012): Vibrational properties of liquid and supercritical water: Insights from ab initio molecular dynamics and Raman spectroscopy. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-509.
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Konrad-Schmolke, M.; Poehle, M.; Jahn, S. (2012): Constraining fluid fluxes in subducted slabs with two-dimensional thermodynamic and trace element models of subduction zones. General Assembly European Geosciences Union (Vienna, Austria 2012).
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Kowalski, P. M.; Jahn, S.; Wunder, B. (2012): Tracing mass transfer in the subduction cycle: investigation of Li and B equilibrium isotope fractionation between minerals and aqueous fluids at high P and T. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-711.
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Kowalski, P. M.; Wunder, B.; Jahn, S. (2012): Prediction of Li and B equilibrium isotope fractionation between minerals and aqueous fluids at high P and T. Conference Abstracts, 14th International Conference Experimental Mineralogy Petrology Geochemistry - EMPG (Kiel, Germany 2012), 90.
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Sahle, C. J.; Schmidt, C.; Sternemann, C.; Lehtola, J.; Wilke, M.; Jahn, S.; Pylkkänen, T.; Huotari, S.; Simonelli, L.; Nyrow, A.; Mende, K.; Hämäläinen, K. (2012): In situ spectroscopy of shallow absorption edges using hard x-rays. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-108.
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Wunder, B.; Welch, M. D.; Speziale, S.; Jahn, S.; Koch-Müller, M. (2012): Single-crystal structure analysis and compression of the 3.65 Å phase, MgSi(OH)6. Conference Abstracts, 14th International Conference Experimental Mineralogy Petrology Geochemistry - EMPG (Kiel, Germany 2012), 149.
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