Inhaltsbereich
Publications
(Co) Author: Jahn, S.
| Paper (ISI journals) [68] |
Paper (further journals) [3] |
Chapter in Book [3] |
Conference Paper [76] |
All [150] |
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(2013): Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning. Chemical Geology, 346, 14-21.
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(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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(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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(2013): Vibrational properties of silica species in MgO-SiO2 glasses obtained from ab initio molecular dynamics. Chemical Geology, 346, 22-33.
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(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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(2012): Structural Transformations on Vitrification in the Fragile Glass-Forming System CaAl2O4. Physical Review Letters, 109, 23.
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(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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(2012): Molecular dynamics simulations of Y in silicate melts and implications for element partitioning. Mineralogical Magazine, 76, 6, 1796.| EDOC: 19007 |
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(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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(2012): Shear deformation of olivine at high pressures and temperatures: An atomic scale perspective. Mineralogical Magazine, 76, 6, 1892.| EDOC: 19006 |
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(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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(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.| EDOC: 19008 |
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(2012): Including many-body effects in models for ionic liquids. Theoretical Chemistry Accounts, 131, 3, 1143.
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(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.| EDOC: 19297 | 10.1063/1.4761824 |
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(2012): Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics. The Journal of Chemical Physics, 136, 154501-154501-13.
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(2012): Ab initio vibrational properties of silica species in aqueous fluids. Mineralogical Magazine, 76, 6, 2400.| EDOC: 19009 |
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(2012): The 3.65Å phase, MgSi(OH)6: Structural insights from DFT-calculations and T-dependent IR spectroscopy. American Mineralogist, 97, 7, 1043-1048.
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(2011): Transport properties of Mg2SiO4 liquid at high pressure: Physical state of a magma ocean. Earth and Planetary Science Letters, 312, 3-4, 463-470.
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(2011): The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods. Journal of Physics-Condensed Matter, 23, 155101.
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(2011): Atomic scale view on partially molten rocks: Molecular dynamics simulations of melt-wetted olivine grain boundaries. Journal of Geophysical Research, 116, B12209.
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(2011): Atomic environment of Y in silicate melts from molecular dynamics and x-ray absorption spectroscopy. Mineralogical Magazine, 75, 3, 964.| EDOC: 17404 |
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(2011): Structure of CaO-Al2O3-SiO2 melts studied by molecular dynamics and diffraction experiments. Mineralogical Magazine, 75, 3, 1098.| EDOC: 17405 |
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(2011): Computation of Li equilibrium isotope fractionation between minerals and aqueous solution. Mineralogical Magazine, 75, 3, 1231.| EDOC: 17409 |
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(2011): Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach. Geochimica et Cosmochimica Acta, 75, 20, 6112-6123.
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(2011): 2-D thermodynamic and trace element models of subduction zones. Mineralogical Magazine, 75, 3, 1652.| EDOC: 17410 |
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(2011): Li-isotope fractionation between silicates and fluids: Pressure dependence and influence of the bonding environment. European Journal of Mineralogy, 23, 3, 333-342.
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(2011): Composition and structure of the 3.65 Å phase: A DHMS with exclusively six-fold coordinated Si. Mineralogical Magazine, 75, 3, 2184.| EDOC: 17411 |
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(2010): Aqueous fluids at high pressures and temperatures: Insights from molecular simulations and experiments. Geochimica et Cosmochimica Acta, 74, 12, Suppl. 1, A455.| EDOC: 14928 |
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(2010): Integral modeling approach to study the phase behavior of complex solids: application to phase transitions in MgSiO3 pyroxenes. Acta Crystallographica Section A, A66, 535-541.
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(2010): Speciation in Aqueous MgSO4 Fluids at High Pressures and High Temperatures from ab Initio Molecular Dynamics and Raman Spectroscopy. Journal of Physical Chemistry B, 114, 47, 15565-15572.
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(2010): Ab initio molecular dynamics study of single phase SiO2-H2O fluids at supercritical conditions. Geochimica et Cosmochimica Acta, 74, 12, Suppl. 1, A982.| EDOC: 14929 |
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(2009): Structure, thermodynamics and transport properties of Mg2SiO4 liquid under high pressure from molecular dynamics. Geochimica et Cosmochimica Acta, 73, 13, Suppl. 1, A11.| EDOC: 13270 |
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(2009): Sodium diffusion in cryolite at elevated temperatures studied by quasielastic neutron scattering. Solid State Ionics, 180, 23-25, 1257-1260.
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(2009): Phase behavior of protoenstatite at high pressure studied by atomistic simulations. American Mineralogist, 94, 7, 950-956.
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(2009): 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. Geochimica et Cosmochimica Acta, 73, 18, 5428-5434.
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(2009): Molecular modeling of Li speciation in aqueous fluid at high P and T and implications for Li-isotope mineral-fluid fractionation. Geochimica et Cosmochimica Acta, 73, 13, Suppl. 1, A582.
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(2009): Single-crystal elastic properties of (Y, Yb)3Al5O12. Journal of Applied Physics, 106, 9, 093519.| EDOC: 14007 | 10.1063/1.3245285 |
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(2008): Mg2SiO4 liquid under high pressure from molecular dynamics. Chemical Geology, 256, 3-4, 184-191.
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(2008): Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study. American Mineralogist, 93, 10, 1486-1492.
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(2008): High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation. American Mineralogist, 93, 4, 528-532.
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(2008): Atomic dynamics of alumina melt: A molecular dynamics simulation study. Condensed Matter Physics, 11, 1(53), 169-178.| EDOC: 11100 | PDF |
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(2008): Plastic deformation of orthoenstatite and the ortho- to high-pressure clinoenstatite transition: a metadynamics simulation study. Physics and Chemistry of Minerals, 35, 1, 17-23.
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(2008): Fast ionic mobility in cryolite studied by quasielastic neutron scattering. Solid State Ionics, 179, 35-36, 1957-1961.
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(2007): Short- and intermediate-range order in levitated liquid aluminates. Journal of Physics: Condensed Matter, 19, 455210.
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(2007): Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system. Physics of the Earth and Planetary Interiors, 162, 1-2, 129-139.
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(2007): Structure and dynamics in liquid alumina: Simulations with an ab initio interaction potential. Journal of Non-Crystalline Solids, 353, 32-40, 3500-3504.
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(2007): Plastic deformation of orthoenstatite and the ortho- to high-P clinoenstatite transition studied by atomistic simulation. Geochimica et Cosmochimica Acta, 71, 15, Suppl. 1, A438.| EDOC: 10131 |
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(2007): Atomic dynamics in liquid KxSb1-x alloys. Journal of Non-Crystalline Solids, 353, 32-40, 3145-3148.
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(2007): Longitudinal excitations in Mg-Al-O refractory oxide melts studied by inelastic x-ray scattering. The Journal of Chemical Physics, 126, 114505, 114505-1-114505-4.| EDOC: 9756 | 10.1063/1.2647068 |
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(2007): Shock-induced transformation of olivine to a new metastable (Mg,Fe)2SiO4 polymorph in Martian meteorites. Earth and Planetary Science Letters, 261, 3-4, 469-475.
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(2007): Ab initio molecular dynamics study of Li speciation in aqueous fluid at high pressure. Geochimica et Cosmochimica Acta, 71, 15, Suppl. 1, A1128.| EDOC: 10132 |
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(2006): The Brillouin spectrometer BRISP at the ILL. Physica B Condensed Matter, 385-386, 1092-1094.
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(2006): Condensed phase ionic polarizabilities from plane wave density functional theory calculations. The Journal of Chemical Physics, 125, 144104-1-144104-10.| EDOC: 9182 | 10.1063/1.2357151 |
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(2006): Transferable interaction model for Al2O3. Physical Review B, 74, 024112.
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(2006): From first-principles to material properties. Journal of Molecular Structure: THEOCHEM, 771, 1-3, 9-18.
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(2005): The development of the BRISP spectrometer at the Institut Laue-Langevin. Nuclear Instruments and Methods in Physics Research / A, 544, 3, 620-642.
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(2005): Structure of Normal and Supercooled Liquid Aluminum Oxide. Chemistry of Materials, 17, 10, 2662-2666.| EDOC: 6463 | 10.1021/cm050254p |
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(2004): Progress on the construction of the thermal neutron scattering spectrometer BRISP. Physica B Condensed Matter, 350, 1-3, Suppl. 1, E795-E797.
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(2004): Dynamic simulation of the pressure-driven phase transformations in crystalline Al2O3. Physical Review B, 69, 2, 020106.| EDOC: 12092 |
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(2004): Atomic dynamics in liquids with competing interactions. Physical Review Letters, 92, 18, 185507.
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(2004): Experimental evidence for the bimodal character of the vibrational spectrum of Zintl-type liquids. Europhysics Letters, 67, 793-799.
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(2004): The construction and application of a fully flexible computer simulation model for lithium oxide. Journal of Physics: Condensed Matter, 16, 27, S2795-S2810.
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(2003): Multipoles and interaction potentials in ionic materials from planewave-DFT calculations. Faraday Discussions, 124, 171-184.| EDOC: 12093 | 10.1039/b300319c |
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(2002): The atomic dynamics of liquid RbxSb1-x. Applied Physics A ? Material Science & Processing, 74, Suppl. 1, S1664-S1666.
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(2002): Monte-Carlo simulation of a single monochromator neutron Brillouin spectrometer. Applied Physics A, 74, Suppl. 1, S1465-S1467.
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(2002): The microscopic dynamics of liquid NaxSn1-x. Journal of Non-Crystalline Solids, 312-314, 134-137.
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(1999): Collective atomic dynamics in molten Rb(100-x)Sbx investigated by inelastic neutron scattering. Journal of Non-Crystalline Solids, 250-252, Part 1, 263-266.
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(1999): Monte-Carlo simulation of a neutron Brillouin scattering spectrometer. Nuclear Instruments and Methods in Physics Research A, 438, 2-3, 452-459.
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