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ISI Publications (see also People)

  1. A. Watenphul, C. Schmidt, S. Jahn, Cr(III) solubility in aqueous fluids at high pressures and temperatures, submitted (2013).
  2. G. J. Finkelstein, P. K. Dera, S. Jahn, A. R. Oganov, C. M. Holl, Y. Meng, T. S. Duffy, Phase transitions and equation of state of forsterite to 90 GPa from single-crystal x-ray diffraction and molecular modeling, submitted (2013).
  3. S. Jahn and P. M. Kowalski, Theoretical approaches to structural and spectroscopic properties, submitted (2013).
  4. S. Jahn, R. Rahner, E. Dachs, M. Mrosko, and M. Koch-Müller, Thermodynamic properties of anhydrous and hydrous wadsleyite, beta-Mg2SiO4, High Press. Res. (2013) accepted. link
  5. C. J. Sahle, C. Sternemann, C. Schmidt, S. Lehtola, S. Jahn, L. Simonelli, S. Huotari, M. Hakala, T. Pylkkänen, A. Nyrow, K. Mende, M. Tolan, K. Hämäläinen, and M. Wilke, Microscopic structure of water at elevated pressures and temperatures, PNAS 110, 6301-6306 (2013). link
  6. V. Haigis, M. Salanne, S. Simon, M. Wilke, and S. Jahn, Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning, Chem. Geol. 346, 14-21 (2013). link
  7. G. Spiekermann, M. Steele-MacInnis, P. M. Kowalski, C. Schmidt, and S. Jahn, Vibrational properties of silica species in MgO-SiO2 glasses using ab initio molecular dynamics, Chem. Geol. 346, 22-33 (2013). link
  8. P. M. Kowalski, B. Wunder, and S. Jahn, Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T, Geochim. Cosmochim. Acta 101, 285-301 (2013). link
  9. J. W. E. Drewitt, L. Hennet, A. Zeidler, S. Jahn, P. S. Salmon, D. R. Neuville, and H. E. Fischer, Structural transformations on vitrification in the fragile glass forming system CaAl2O4, Phys. Rev. Lett. 109, 235501 (2012). link
  10. G. Spiekermann, M. Steele-MacInnis, P. M. Kowalski, C. Schmidt, and S. Jahn, Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7 and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics, J. Chem. Phys. 137, 164506 (2012). link
  11. V. Haigis, M. Salanne, and S. Jahn, Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth's deep mantle, Earth Planet. Sci. Lett. 355-356, 102-108 (2012). link
  12. O. Adjaoud, K. Marquardt, and S. Jahn, Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling, Phys. Chem. Minerals 39, 749-760 (2012). link
  13. S. Jahn, B. Wunder, M. Koch-Müller, L. Tarrieu, M. Pöhle, A. Watenphul, and M. N. Taran, Pressure-induced hydrogen bond symmetrization in guyanaite, beta-CrOOH: Evidence from spectroscopy and ab initio simulations, Eur. J. Mineral. 24, 839-850 (2012). link
  14. B. Wunder, S. Jahn, M. Koch-Müller, and S. Speziale, The 3.65 A phase, MgSi(OH)6: Structural insights from DFT-calculations and T-dependent IR spectroscopy, Am. Mineral. 97, 1043-1048 (2012). link
  15. G. Spiekermann, M. Steele-MacInnis, C. Schmidt, and S. Jahn, Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics, J. Chem. Phys. 136, 154501 (2012). link
  16. M. Salanne, B. Rotenberg, S. Jahn, R. Vuilleumier, and P. A. Madden, Including many-body effects in models for ionic liquids, Theor. Chem. Acc. 131, 1143 (2012). link
  17. S. F. Gurmani, S. Jahn, H. Brasse, and F. R. Schilling, Atomic scale view on partially molten rocks: Molecular dynamics simulations of melt-wetted olivine grain boundaries, J. Geophys. Res. 116, B12209 (2011). link
  18. O. Adjaoud, G. Steinle-Neumann, and S. Jahn, Transport properties of Mg2SiO4 liquid at high pressure: Physical state of a magma ocean, Earth Planet. Sci. Lett. 312, 463-470 (2011). link
  19. P. M. Kowalski and S. Jahn, Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions: an efficient ab initio approach, Geochim. Cosmochim. Acta 75, 6112-6123 (2011). link
  20. B. Wunder, A. Meixner, R. L. Romer, and S. Jahn, Li-isotope fractionation between silicates and fluids: pressure dependence and influence of the bonding environment, Eur. J. Mineral. 23, 333-342 (2011). link
  21. J. W. E. Drewitt, S. Jahn, V. Cristiglio, A. Bytchkov, M. Leydier, S. Brassamin, H. E. Fischer, and L. Hennet, The structure of liquid calcium aluminates as investigated by neutron and high-energy x-ray diffraction in combination with molecular dynamics simulation methods, J. Phys.: Condens. Matter 23, 155101 (2011). link Corrigendum: J. Phys.: Condens. Matter 24, 099501 (2012). link
  22. S. Jahn and C. Schmidt, Speciation in aqueous MgSO4 fluids at high pressures and high temperatures from ab initio molecular dynamics and Raman spectroscopy, J. Phys. Chem. B 114, 15565-15572 (2010). link
  23. S. Jahn, Integral modeling approach to study the phase behavior of complex solids: Application to phase transitions in MgSiO3 pyroxenes, Acta Cryst. A66, 535-541 (2010). link
  24. H. Marquardt, S. Speziale, S. Jahn, S. Ganschow, and F. R. Schilling, Single-crystal elastic properties of (Y,Yb)3Al5O12, J. Appl. Phys. 106, 093519 (2009). link
  25. F. Demmel, T. Seydel, and S. Jahn, Sodium diffusion in cryolite at elevated temperatures studied by quasielastic neutron scattering, Solid State Ionics 180, 1257-1260 (2009). link
  26. S. Jahn and B. Wunder, Lithium speciation in aqueous fluids at high P and T studied by ab initio molecular dynamics and consequences for Li-isotope fractionation between minerals and fluids, Geochim. Cosmochim. Acta 73, 5428-5434 (2009). link
  27. S. Jahn and R. Martonak, Phase behavior of protoenstatite at high pressure studied by atomistic simulation, Am. Mineral. 94, 950-956 (2009). link
  28. O. Adjaoud, G. Steinle-Neumann, and S. Jahn, Mg2SiO4 liquid under high pressure from molecular dynamics, Chem. Geol. 256, 184-191 (2008). link
  29. S. Jahn, J. Ollivier, and F. Demmel, Fast ionic mobility in cryolite studied by quasielastic neutron scattering, Solid State Ionics 179, 1957-1961 (2008). link
  30. S. Jahn, Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study, Am. Mineral. 93, 1486-1492 (2008). link
  31. S. Jahn and P. A. Madden, Atomic dynamics of alumina melt: A molecular dynamics simulation study, Condens. Matter Phys. 11, 169-178 (2008). link
  32. S. Jahn, High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation, Am. Mineral. 93, 528-532 (2008). link
  33. S. Jahn and R. Martonak, Plastic deformation of orthoenstatite and the ortho- to high-pressure clinoenstatite transition: A metadynamics simulation study, Phys. Chem. Minerals 35, 17-23 (2008). link
  34. L. Hennet, I. Pozdnyakova, V. Cristiglio, G. J. Cuello, S. Jahn, S. Krishnan, M.-L. Saboungi, and D. L. Price, Short- and intermediate-range order in levitated liquid aluminates, J. Phys.: Condens. Matter 19, 455210 (2007). link
  35. S. Jahn, J.-B. Suck, and M. M. Koza, Atomic dynamics in liquid KxSb1-x alloys, J. Non-Cryst. Solids 353, 3145-3148 (2007). link
  36. B. van de Moortèle, B. Reynard, P. F. McMillan, M. Wilson, P. Beck, P. Gillet, and S. Jahn, Shock-induced transformation of olivine to a metastable (Mg,Fe)2SiO4 polymorph in Martian meteorites, Earth Planet. Sci. Lett. 261, 469-475 (2007). link
  37. I. Pozdnyakova, L. Hennet, J.-F. Brun, D. Zanghi, S. Brassamin, V. Cristiglio, D. L. Price, F. Albergamo, A. Bytchkov, S. Jahn, and M.-L. Saboungi, Longitudinal excitations in Mg-Al-O refractory oxide melts studied by inelastic x-ray scattering, J. Chem. Phys. 126, 114505 (2007). link
  38. S. Jahn and P. A. Madden, Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system, Phys. Earth Planet. Int. 162, 129-139 (2007). link
  39. S. Jahn and P. A. Madden, Structure and dynamics in liquid alumina: simulations with an ab initio interaction potential, J. Non-Cryst. Solids 353, 3500-3504 (2007). link
  40. D. Aisa, S. Aisa, E. Babucci, F. Barocchi, A. Cunsolo, F. d'Anca, A. De Francesco, F. Formisano, T. Gahl, E. Guarini, S. Jahn, A. Laloni, H. Mutka, A. Orecchini, C. Petrillo, W.-C. Pilgrim, A. Piluso, F. Sacchetti, J.-B. Suck, and G. Venturi, The Brillouin spectrometer BRISP at the ILL, Physica B 385-386, 1092-1094 (2006). link
  41. R. J. Heaton, P. A. Madden, S. J. Clark, and S. Jahn, Condensed phase ionic polarizabilities from plane wave density functional theory calculations, J. Chem. Phys. 125, 144104 (2006). link
  42. S. Jahn, P. A. Madden, and M. Wilson, Transferable interaction model for Al2O3, Phys. Rev. B 74, 024112 (2006). link
  43. P. A. Madden, R. Heaton, A. Aguado, and S. Jahn, From first-principles to material properties, J. Mol. Struc. (Theochem) 771, 9-18 (2006). link
  44. S. Krishnan, L. Hennet, S. Jahn, T. A. Key, M.-L. Saboungi, P. A. Madden, and D. L. Price, The structure of normal and supercooled liquid aluminum oxide, Chem. Mater. 17, 2662-2666 (2005). link
  45. D. Aisa, E. Babucci, F. Barocchi, A. Cunsolo, F. d'Anca, A. De Francesco, F. Formisano, T. Gahl, E. Guarini, S. Jahn, A. Laloni, H. Mutka, A. Orecchini, C. Petrillo, F. Sacchetti, J.-B. Suck, and G. Venturi, The development of the BRISP spectrometer at the Institut Laue-Langevin, Nucl. Instrum. Meth. A 544, 620-642 (2005). link
  46. S. Jahn and J.-B. Suck, Experimental evidence for the bimodal character of the vibrational spectrum of Zintl-type liquids, Europhys. Lett. 67, 793-799 (2004). link
  47. F. Formisano, E. Guarini, A. Orecchini, A. Cunsolo, S. Jahn, G. Venturi, H. Mutka, F. d'Anca, T. Gahl, D. Aisa, E. Babucci, A. Laloni, F. Barocchi, C. Petrillo, F. Sacchetti, and J.-B. Suck, Progress on the construction of the thermal neutron scattering spectrometer BRISP, Physica B 350, E795-E797 (2004). link
  48. M. Wilson, S. Jahn, and P. A. Madden, The construction and application of a fully flexible computer simulation model for lithium oxide, J. Phys.: Condens. Matter 16, S2795-S2810 (2004). link
  49. S. Jahn and J.-B. Suck, Atomic dynamics in liquids with competing interactions, Phys. Rev. Lett. 92, 185507 (2004). link
  50. S. Jahn, P. A. Madden, and M. Wilson, Dynamic simulation of the pressure-driven phase transformations in crystalline Al2O3, Phys. Rev. B 69, 020106(R) (2004). link
  51. A. Aguado, L. Bernasconi, S. Jahn, and P. A. Madden, Multipoles and interaction potentials in ionic materials from planewave-DFT calculations, Faraday Discuss. 124, 171-184 (2003). link
  52. S. Jahn, G. Pratesi, and J.-B. Suck, The atomic dynamics of liquid RbxSb1-x, Appl. Phys. A 74, S1664-S1666 (2002). link
  53. S. Jahn and J.-B. Suck, Monte-Carlo simulation of a single monochromator neutron Brillouin spectrometer, Appl. Phys. A 74, S1465-S1467 (2002). link
  54. S. Jahn and J.-B. Suck, The microscopic dynamics of liquid NaxSn1-x, J. Non-Cryst. Solids 312-314, 134-137 (2002). link
  55. S. Jahn and J.-B. Suck, Monte-Carlo simulation of a neutron Brillouin scattering spectrometer, Nucl. Instrum. Meth. A 438, 452-459 (1999). link
  56. S. Jahn, G. Pratesi, and J.-B. Suck, Collective atomic dynamics in molten Rb100-xSbx investigated by inelastic neutron scattering, J. Non-Cryst. Solids 250-252, 263-266 (1999). link

Other Publications

  1. M. Wilke, S. Jahn, C. Schmidt, J. Dubrail, K. Appel, M. Borchert, K. Kvashnina, S. Pascarelli, and C. E. Manning, 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, J. Phys.: Conf. Ser. 430, 012122 (2013). link
  2. S. Jahn, J. Dupuy-Philon, J.-F. Jal, and J.-B. Suck, Single and collective particle dynamics in liquid Rb80(RbBr)20, J. Phys.: Conf. Ser. 98, 022002 (2008). link
  3. A. Bytchkov, L. Hennet, I. Pozdnyakova, D. Zanghi, D. L. Price, F. Kargl, N. Greaves, and S. Jahn, Time-resolved structural study of the glass transition in glass forming liquids, ESRF Highlights 2007 , 31-32 (2008).
  4. S. Jahn, Fluids under extreme conditions of pressure and temperature and their role in geological processes, in NIC Symposium 2008, NIC Series, edited by G. Münster, D. Wolf, and M. Kremer, volume 39, pages 281-288, 2008.
  5. S. Jahn, Development of advanced interatomic potentials for ionic materials, in Science and Supercomputing in Europe, pages 126-129, HPC-Europa, 2006.
  6. S. Jahn, 'Non-simple liquids' - A challenge for neutron Brillouin scattering? , J. Neutron Research 14, 297-302 (2006). link
  7. D. Aisa, E. Babucci, F. Barocchi, A. Cunsolo, F. d'Anca, A. De Francesco, F. Formisano, T. Gahl, E. Guarini, S. Jahn, A. Laloni, H. Mutka, A. Orecchini, C. Petrillo, W.-C. Pilgrim, F. Sacchetti, J.-B. Suck, and G. Venturi, BRISP - A new thermal neutron Brillouin scattering spectrometer at the Institut Laue-Langevin, Notiziario Neutroni e Luce di Sincrotrone 10, 20-31 (2005).
  8. S. Jahn and J.-B. Suck, The atomic dynamics in liquids with competing interactions, ILL annual report 2003 , 66-67 (2004).
  9. S. Jahn, A. Aguado, and P. A. Madden, Generation of transferable interatomic potentials for oxide materials from ab initio DFT calculations, in CECAM Workshop: First-principles simulations: Perspectives and challenges in mineral sciences, volume 14, pages 181-187, Berichte aus den Arbeitskreisen der DGK, 2004.
  10. S. Jahn, The atomic dynamics of liquids with competing interactions, PhD thesis, TU Chemnitz, 2003. link
  11. S. Mahling-Ennaoui and S. Jahn, Shielding Calculations: Instrument BRISP, Technical report, Institut Laue-Langevin, 2002, Internal report.
  12. S. Mahling-Ennaoui and S. Jahn, MCNP4C calculations for the ILL HFR reactor, Proc. ILL millenium symposium , 281 (2001).