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  • 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., 2018. Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite, High Press. Res., DOI:10.1080/08957959.2018.1558223
  • 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.
  • 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.
  • 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.
  • 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.


  • Cerantola, V., Bykova, E., Kupenko, I., Merlini, M., Ismailova, L., McCammon, C., Bykov, M., Chumakov, A.I., Petitgirard, S., Kantor, I., Svitlyk, V., Jacobs, J., Hanfland, M., Mezouar, M., Prescher, C., Rüffer, R., Prakapenka, V.B., Dubrovinsky, L., 2017. Stability of iron-bearing carbonates in the deep Earth’s interior. Nat. Commun. 8, 15960.
  • 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.
  • 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.
  • Gou, H., Zhu, L., Huang, H., Biswas, A., Keefer, D.W., Brian, L., Prescher, C., Yang, L., Kim, D.Y., Ward, M.D., Wang, S., Oganov, A., Epshteyn, A., Badding, J. V, Timothy, A., 2017. From Linear Molecular Chains to Extended Polycyclic Networks : Polymerization of Dicyanoacetylene. Chem. Mater. in press.
  • Kaminskii, A. A., Rhee, H., Eichler, H. J., Lux, O., Němec, I., Yoneda, H., Shirakawa, A., Becker, P., Bohatý, L., 2017 Observation of stimulated Raman scattering in polar tetragonal crystals of barium antimony tartrate  trihydrate, Ba[Sb2((+)C4H2O6)2]·3H2O. Ann. Phys. 529, 1600295.
  • 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.
  • Loiko, P., Becker, P., Bohatý, L., Liebald, Ch., Peltz, M., Vernay, S., Rytz, D., Serres, J. M., Mateos, X., Wang, Y., Xu, X., Xu, J., Major, A., Baranov, A., Griebner, U., Petrov, V., 2017. Sellmeier equations, group velocity dispersion, and thermo-optic dispersion formulas for CaLnAlO4 (Ln = Y, Gd) laser host crystals. Optics Letters 42, 2275-2278.
  • 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.
  • Němec, I., Matulková, I., Held, P., Li, D., Kroupa, J., Bohatý, L.,  Becker, P., 2017. Crystal growth, crystal structure, vibrational spectroscopy linear and nonlinear optical properties of guanidinium phosphates. Optical Mat. 69 420-431.
  • Nielsen, M.B., Ceresoli, D., Jørgensen, J.-E., Prescher, C., Prakapenka, V.B., Bremholm, M., 2017. Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type. J. Appl. Phys. 121, 25903.
  • Nisr, C., Leinenweber, K., Prakapenka, V., Prescher, C., Tkachev, S., Shim, S.-H.D., 2017. Phase transition and equation of state of dense hydrous silica up to 63 GPa. J. Geophys. Res. Solid Earth 122. doi:10.1002/2016JB013608
  • Prescher, C., Fomin, Y.D., Prakapenka, V.B., Stefanski, J., Trachenko, K., Brazhkin, V. V, 2017. Experimental evidence of the Frenkel line in supercritical neon. Phys. Rev. B 95, 134114.
  • 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.
  • 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.
  • Yusenko, K. V., Bykova, E., Bykov, M., Gromilov, S.A., Kurnosov, A. V., Prescher, C., Prakapenka, V.B., Crichton, W.A., Hanfland, M., Margadonna, S., Dubrovinsky, L.S., 2017. High-pressure high-temperature stability of hcp-IrxOs1−x (x = 0.50 and 0.55) alloys. J. Alloys Compd. 700, 198–207.
  • 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.
  • 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.
  • Zhang, Y., Liu, X., Shieh, S.R., Bao, X., Xie, T., Wang, F., Zhang, Z., Prescher, C., Prakapenka, V.B., 2017. Spinel and post ‑ spinel phase assemblages in Zn 2 TiO 4 : an experimental and theoretical study. Phys. Chem. Miner. 44, 109–123.


  • Becker, P., Libowitzky, E., Kleinschrodt, R. &  Bohatý, L.: Linear optical properties and Raman spectroscopy of natural fluorapatite. Cryst. Res. Technol. 51 (2016) 282-289.
  • Dubrovinskaia, N., Dubrovinsky, L., Solopova, N.A., Abakumov, A., Turner, S., Hanfland, M., Bykova, E., Bykov, M., Prescher, C., Prakapenka, V.B., Petitgirard, S., Chuvashova, I., Gasharova, B., Mathis, Y., Ershov, P., Snigireva, I., Snigirev, A., 2016. Terapascal static pressure generation with ultrahigh yield strength nanodiamond. Sci. Adv. 2, e1600341
  • 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.
  • Holbein, S., Ackermann, M., Chapon, L., Steffens, P., Gukasov, A., Sazonov, A., Breunig, O., Sanders, Y., Becker, P., Bohatý, L., Lorenz, T. & Braden, M.: Strong magnetoelastic coupling at the transition from harmonic to anharmonic order in NaFe(WO4)2 with 3d5 configuration. Phys.Rev. B 94 (2016) 104423-1/14.
  • Ismailova, L., Bykova, E., Bykov, M., Cerantola, V., Mccammon, C., Ballaran, T.B., Bobrov, A., Sinmyo, R., Dubrovinskaia, N., Glazyrin, K., Liermann, H., Kupenko, I., Hanfland, M., Prescher, C., Prakapenka, V., Svitlyk, V., Dubrovinsky, L., 2016. Stability of Fe , Al-bearing bridgmanite in the lower mantle and synthesis of pure Fe-bridgmanite. Sci. Adv. 2, e1600427.
  • Kaminskii, A. A., Bohatý, L., Lux, O., Rhee, H., Eichler, H. J., Libowitzky, E., Kleinschrodt, R., Yoneda, H., Shirakawa, A. & Becker, P.: Stimulated Raman scattering in natural crystals of fluorapatite, Ca5(PO4)3F. Laser & Photonics Reviews 10, 814-825.
  • 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.
  • 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.
  • Liu, J., Lin, J.-F., Prakapenka, V., Prescher, C., Yoshino, T., 2016. Phase relations of Fe3C and Fe7C3 up to 185 GPa and 5200 K: Implication for the stability of iron carbide in the Earth’s core. Geophys. Res. Lett. 43, 12,415-12,422.
  • Lv, M., Liu, X., Shieh, S.R., Xie, T., Wang, F., Prescher, C., Prakapenka, V.B., 2016. Equation of state of synthetic qandilite Mg2TiO4 at ambient temperature. Phys. Chem. Miner. 43, 1–6.
  • McCammon, C., Caracas, R., Glazyrin, K., Potapkin, V., Kantor, A., Sinmyo, R., Prescher, C., Kupenko, I., Chumakov, A., Dubrovinsky, L., 2016. Sound velocities of bridgmanite from density of states determined by nuclear inelastic scattering and first-principles calculations. Prog. Earth Planet. Sci. 3, 10.
  • 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.
  • 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.
  • 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.
  • 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.