List of works - Sandro Jahn

Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights from in situ Raman spectroscopy and ab initio molecular dynamics simulations

scientific article published on 01 August 2018

Atomic dynamics in liquids with competing interactions.

scientific article published on 5 May 2004

Beyond sixfold coordinated Si in SiO2 glass at ultrahigh pressures.

scientific article published on 5 September 2017

Cation Hydration in Supercritical NaOH and HCl Aqueous Solutions

scientific article published on 21 November 2017

Combined high-pressure and high-temperature vibrational studies of dolomite: phase diagram and evidence of a new distorted modification

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

scientific article published on 01 October 2006

Development of chemical and topological structure in aluminosilicate liquids and glasses at high pressure

scientific article published on 09 February 2015

Effect of cationic substitution on the pressure-induced phase transitions in calcium carbonate

scholarly article in American Mineralogist, vol. 106 no. 4, April 2021

Effect of temperature on the pressure-induced spin transition in siderite and iron-bearing magnesite: a Raman spectroscopy study

Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite

Equation of state and elasticity of the 3.65 Å phase: Implications for the X-discontinuity

scientific article published in October 2015

From Molten Calcium Aluminates through Phase Transitions to Cement Phases

scientific article published on 26 November 2019

From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al₂O₃-SiO₂ melts

scientific article published on 04 March 2016

Insights from X-ray absorption/fluorescence spectroscopy and ab-initio molecular dynamics on concentration and complexa-tion of Zr and Hf in aqueous fluids at high pressure and temperature

article published in 2013

Integral modeling approach to study the phase behavior of complex solids: application to phase transitions in MgSiO3 pyroxenes

scientific article published on 12 August 2010

Longitudinal excitations in Mg-Al-O refractory oxide melts studied by inelastic x-ray scattering.

scientific article

Microscopic structure of water at elevated pressures and temperatures

scientific article published on 11 March 2013

Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning

scholarly article

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations

scientific article published on 01 January 2003

Phase behavior of protoenstatite at high pressure studied by atomistic simulations

scientific article published on 30 June 2009

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

Pressure-induced hydrogen bond symmetrisation in guyanaite, β-CrOOH: evidence from spectroscopy and ab initio simulations

Raman spectroscopy of siderite at high pressure: Evidence for a sharp spin transition

scholarly article in American Mineralogist, vol. 101 no. 12, December 2016

Shock-induced transformation of olivine to a new metastable (Mg,Fe)2SiO4 polymorph in Martian meteorites

scientific article

Speciation in aqueous MgSO(4) fluids at high pressures and high temperatures from ab initio molecular dynamics and Raman spectroscopy

scientific article published on 04 November 2010

Structural transformations on vitrification in the fragile glass-forming system CaAl2O4

scientific article published in Physical Review Letters

Structure of liquid tricalcium aluminate

scholarly article in Physical Review B, vol. 95 no. 6, February 2017

The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods

scientific article

Thermodynamic properties of anhydrous and hydrous wadsleyite, β−Mg2SiO4

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

scientific article published on 20 November 2018

Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7, and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics

scientific article published on 01 October 2012

Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics

scientific article published on 01 April 2012

Vibrational properties of silica species in MgO–SiO2 glasses obtained from ab initio molecular dynamics

scholarly article

List of works by Sandro Jahn

Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights from in situ Raman spectroscopy and ab initio molecular dynamics simulations

Atomic dynamics in liquids with competing interactions.

Beyond sixfold coordinated Si in SiO2 glass at ultrahigh pressures.

Cation Hydration in Supercritical NaOH and HCl Aqueous Solutions

Combined high-pressure and high-temperature vibrational studies of dolomite: phase diagram and evidence of a new distorted modification

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Development of chemical and topological structure in aluminosilicate liquids and glasses at high pressure

Effect of cationic substitution on the pressure-induced phase transitions in calcium carbonate

Effect of temperature on the pressure-induced spin transition in siderite and iron-bearing magnesite: a Raman spectroscopy study

Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite

Equation of state and elasticity of the 3.65 Å phase: Implications for the X-discontinuity

From Molten Calcium Aluminates through Phase Transitions to Cement Phases

From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al₂O₃-SiO₂ melts

Insights from X-ray absorption/fluorescence spectroscopy and ab-initio molecular dynamics on concentration and complexa-tion of Zr and Hf in aqueous fluids at high pressure and temperature

Integral modeling approach to study the phase behavior of complex solids: application to phase transitions in MgSiO3 pyroxenes

Longitudinal excitations in Mg-Al-O refractory oxide melts studied by inelastic x-ray scattering.

Microscopic structure of water at elevated pressures and temperatures

Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations

Phase behavior of protoenstatite at high pressure studied by atomistic simulations

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

Pressure-induced hydrogen bond symmetrisation in guyanaite, β-CrOOH: evidence from spectroscopy and ab initio simulations

Raman spectroscopy of siderite at high pressure: Evidence for a sharp spin transition

Shock-induced transformation of olivine to a new metastable (Mg,Fe)2SiO4 polymorph in Martian meteorites

Speciation in aqueous MgSO(4) fluids at high pressures and high temperatures from ab initio molecular dynamics and Raman spectroscopy

Structural transformations on vitrification in the fragile glass-forming system CaAl2O4

Structure of liquid tricalcium aluminate

The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods

Thermodynamic properties of anhydrous and hydrous wadsleyite, β−Mg2SiO4

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

Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7, and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics

Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics

Vibrational properties of silica species in MgO–SiO2 glasses obtained from ab initio molecular dynamics