Peer-reviewed publications

2016  -

• Jahn, S., 2020. Molecular simulations of oxide and silicate melts and glasses, Rev. Mineral. Geochem., in press.
• Stefanski, J., Jahn, S., 2020. Yttrium speciation in subduction-zone fluids from ab initio molecular dynamics simulations, Solid Earth 11, 767-789.
• Liu, H., Chen, W., Pan, R., Shan, Z., Qiao, A., Drewitt, J.W.E., Hennet, L., Jahn, S., Langstaff, D.P., Chass, G.A., Tao, H., Yue, Y., Greaves, G.N., 2020. From molten calcium aluminates through phase transitions to cement phases, Adv. Sci. 7, 1902209.
• Drewitt, J.W.E., Jahn, S., Hennet, L., 2019. Configurational constraints on glass formation in the liquid calcium aluminate system, J. Stat. Mech. 2019, 104012.
• Mookherjee, M., Panero, W. R.,Wunder, B., Jahn, S., 2019. Anomalous elastic behavior of phase Egg, AlSiO₃(OH), at high pressures, Am. Mineral. 104, 130-139.
• Efthimiopoulos, I., Germer, M., Jahn, S., Harms, M., Reichmann, H. J., Speziale, S., Schade, U., Sieber, M., Koch-Müller, M., 2019. Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite, High Press. Res. 39, 36-49.
• Leitzke, F. P., Fonseca, R. O. C., Göttlicher, J., Steininger, R., Jahn, S., Prescher, C., Lagos, M., 2018. Ti K-edge XANES study on the coordination number and oxidation state of titanium in pyroxene, olivine, armalcolite, ilmenite, and silicate glass during mare basalt petrogenesis, Contrib. Mineral. Petrol. 173, 103.
• Stefanski, J., Schmidt, C., Jahn, S., 2018. Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights from in situ Raman spectroscopy and ab initio molecular dynamics simulations, Phys. Chem. Chem. Phys. 20, 21629-21639.
• Schmidt, C., Watenphul, A., Jahn, S., Schäpan, I., Scholten, L., Newville, M. G., Lanzirotti, A., 2018. Copper complexation and solubility in high-temperature hydrothermal fluids: a combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations, Chem. Geol. 494, 69-79.
• Sahle, C. J., Niskanen, J., Gilmore, K., Jahn, S., 2018. Exchange-correlation functional dependence of the O 1s excitation spectrum of water, J. Electron. Spectrosc. Relat. Phenom. 222, 57-62.
• Sahle, C. J., Niskanen, J., Schmidt, C., Stefanski, J., Gilmore, K., Forov, Y., Jahn, S., Wilke, M., Sternemann, C., 2017. Cation hydration in supercritical NaOH and HCl aqueous solutions, J. Phys. Chem. B 121, 11383-11389.
• Prescher, C., Prakapenka, V. B., Stefanski, J., Jahn, S., Skinner, L. B., Wang, Y., 2017. Beyond sixfold coordinated Si in SiO₂ glass at ultrahigh pressures, PNAS 114, 10041-10046.
• Müller, J., Efthimiopoulos, I., Jahn, S., Koch-Müller, M., 2017. Effect of temperature on the pressure-induced spin transition in siderite and iron-bearing magnesite: a Raman spectroscopy study, Eur. J. Mineral. 29, 785-793.
• Wagner, J., Künzel, D., Haigis, V., Jahn, S., 2017. Trace element partitioning between silicate melts - a molecular dynamics approach, Geochim. Cosmochim. Acta 205, 245-255.
• Efthimiopoulos, I., Jahn, S., Kuras, A., Schade, U., Koch-Müller, M., 2017. Combined high-pressure and high-temperature vibrational studies of dolomite: phase diagram and evidence of a new distorted modification, Phys. Chem. Minerals 44, 465-476.
• Drewitt, J. W. E., Barnes, A. C., Jahn, S., Kohn, S. C., Walter, M. J., Novikov, A. N., Neuville, D. R., Fischer, H. E., Hennet, L., 2017. Structure of liquid tricalcium aluminate, Phys. Rev. B 95, 064203.
• Künzel, D., Wagner, J., Jahn, S., 2017. Ni partitioning between metal and silicate melts: an exploratory ab initio molecular dynamics study, Chem. Geol. 461, 47-53.
• Wagner, J., Haigis, V., Leydier, M., Bytchkov, A., Cristiglio, V., Fischer, H. E., Sadiki, N., Zanghi, D., Hennet, L., Jahn, S., 2017. The structure of Y- and La-bearing aluminosilicate glasses and melts: a combined molecular dynamics and diffraction study, Chem. Geol. 461, 23-33.
• Müller, J., Speziale, S., Efthimiopoulos, I., Jahn, S., Koch-Müller, M., 2016. Raman spectroscopy of siderite at high pressure: Evidence for a sharp spin transition, Am. Mineral. 101, 2638-2644.
• Wagner, J., Adjaoud, O., Marquardt, K., Jahn, S., 2016. Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations, Contrib. Mineral. Petrol. 171, 98.
• Koch-Müller, M., Jahn, S., Birkholz, N., Ritter, E., Schade, U., 2016. Phase transitions in the system CaCO₃ at high P and T determined by in-situ vibrational spectroscopy in diamond-anvil cells and first-principles simulations, Phys. Chem. Minerals 43, 545-561.
• Sun, X., Cordier, P., Taupin, V., Fressengeas, C., Jahn, S., 2016. Continuous description of a grain boundary in olivine from atomic scale simulations: the role of disclinations, Phil. Mag. 96, 1757-1772.
• Grüneberger, A. M., Schmidt, C., Jahn, S., Rhede, D., Loges, A., Wilke, M., 2016. Interpretation of Raman spectra of the zircon-hafnon solid solution, Eur. J. Mineral. 28, 721-733.
• Liu, M., Jacob, A., Schmetterer, C., Masset, P. J., Hennet, L., Fischer, H. E., Kozaily, J., Jahn, S., Gray-Weale, A., 2016. From atomic structure to excess entropy: A neutron diffraction and density functional theory study of CaO-Al₂O₃-SiO₂ melts, J. Phys.: Condens. Matter 28, 135102.
• Spiekermann, G., Wilke, M., Jahn S., 2016. Structural and dynamical properties of supercritical H₂O-SiO₂ fluids studied by ab initio molecular dynamics. Chem. Geol. 426, 85-94.

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