Universität zu Köln

Sahle, Christoph J., Gallerande, Emmanuelle de Clermont, Niskanen, Johannes, Longo, Alessandro, Elbers, Mirko ORCID: 0000-0001-7800-5424, Schroer, Martin A., Sternemann, Christian and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2022). Hydration in aqueous NaCl. Phys. Chem. Chem. Phys., 24 (26). S. 16075 - 16085. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Martirosyan, Naira S., Efthimiopoulos, Ilias, Pennacchioni, Lea, Wirth, Richard, Jahn, Sandro ORCID: 0000-0002-2137-8833 and Koch-Mueller, Monika (2021). Effect of cationic substitution on the pressure-induced phase transitions in calcium carbonate. Am. Miner., 106 (4). S. 549 - 559. CHANTILLY: MINERALOGICAL SOC AMER. ISSN 1945-3027

Elbers, Mirko ORCID: 0000-0001-7800-5424, Schmidt, Christian, Sternemann, Christian ORCID: 0000-0001-9415-1106, Sahle, Christoph J., Jahn, Sandro ORCID: 0000-0002-2137-8833, Albers, Christian ORCID: 0000-0002-0526-0675, Sakrowski, Robin ORCID: 0000-0002-1561-2427, Gretarsson, Hlynur, Sundermann, Martin, Tolan, Metin and Wilke, Max ORCID: 0000-0002-1890-3940 (2021). Ion association in hydrothermal aqueous NaCl solutions: implications for the microscopic structure of supercritical water. Phys. Chem. Chem. Phys., 23 (27). S. 14845 - 14857. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Sun, Mengli ORCID: 0000-0001-5502-9212, Jahn, Sandro ORCID: 0000-0002-2137-8833, Peng, Haibo, Zhang, Xiaoyang, Wang, Tieshan and Kowalski, Piotr M. (2021). Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations. J. Am. Ceram. Soc., 104 (9). S. 4479 - 4492. HOBOKEN: WILEY. ISSN 1551-2916

Pozdnyakova, Irina, Roik, Oleksandr ORCID: 0000-0001-9705-1100, Drewitt, James W. E., Bytchkov, Aleksei, Kargl, Florian, Jahn, Sandro ORCID: 0000-0002-2137-8833, Brassamin, Severine and Hennet, Louis (2021). Structure of levitated Si-Ge melts studied by high-energy x-ray diffraction in combination with reverse Monte Carlo simulations. J. Phys.-Condes. Matter, 33 (24). BRISTOL: IOP PUBLISHING LTD. ISSN 1361-648X

Liu, Hao, Chen, Wenlin, Pan, Ruikun, Shan, Zhitao, Qiao, Ang, Drewitt, James W. E., Hennet, Louis, Jahn, Sandro ORCID: 0000-0002-2137-8833, Langstaff, David P., Chass, Gregory A., Tao, Haizheng, Yue, Yuanzheng and Greaves, G. Neville (2020). From Molten Calcium Aluminates through Phase Transitions to Cement Phases. Adv. Sci., 7 (2). HOBOKEN: WILEY. ISSN 2198-3844

Stefanski, Johannes and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2020). Yttrium speciation in subduction-zone fluids from ab initio molecular dynamics simulations. Solid Earth, 11 (3). S. 767 - 790. GOTTINGEN: COPERNICUS GESELLSCHAFT MBH. ISSN 1869-9529

Mookherjee, Mainak ORCID: 0000-0002-0605-5964, Panero, Wendy R., Wunder, Bernd and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2019). Anomalous elastic behavior of phase egg, AlSiO3(OH), at high pressures. Am. Miner., 104 (1). S. 130 - 140. CHANTILLY: MINERALOGICAL SOC AMER. ISSN 1945-3027

Drewitt, James W. E., Jahn, Sandro ORCID: 0000-0002-2137-8833 and Hennet, Louis (2019). Configurational constraints on glass formation in the liquid calcium aluminate system. J. Stat. Mech.-Theory Exp., 2019 (10). BRISTOL: IOP PUBLISHING LTD. ISSN 1742-5468

Efthimiopoulos, Ilias ORCID: 0000-0001-6542-8188, Germer, Marisa, Jahn, Sandro ORCID: 0000-0002-2137-8833, Harms, Martin, Reichmann, Hans Josef, Speziale, Sergio, Schade, Ulrich ORCID: 0000-0002-4194-2235, Sieber, Melanie and Koch-Mueller, Monika (2019). Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite. High Pressure Res., 39 (1). S. 36 - 50. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1477-2299

Stefanski, Johannes ORCID: 0000-0001-9419-3293, Schmidt, Christian and Jahn, Sandro ORCID: 0000-0002-2137-8833 (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 (33). S. 21629 - 21640. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Schmidt, Christian, Watenphul, Anke, Jahn, Sandro ORCID: 0000-0002-2137-8833, Schaepan, Ilona, Scholten, Lea, Newville, Matthew G. and Lanzirotti, Antonio (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. S. 69 - 80. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1878-5999

Sahle, Christoph J., Niskanen, Johannes, Gilmore, Keith ORCID: 0000-0002-9231-3551 and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2018). Exchange-correlation functional dependence of the O 1s excitation spectrum of water. J. Electron Spectrosc. Relat. Phenom., 222. S. 57 - 63. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-2526

Prescher, Clemens, Prakapenka, Vitali B., Stefanski, Johannes, Jahn, Sandro ORCID: 0000-0002-2137-8833, Skinner, Lawrie B. and Wang, Yanbin ORCID: 0000-0001-5716-3183 (2017). Beyond sixfold coordinated Si in SiO2 glass at ultrahigh pressures. Proc. Natl. Acad. Sci. U. S. A., 114 (38). S. 10041 - 10047. WASHINGTON: NATL ACAD SCIENCES. ISSN 0027-8424

Sahle, Christoph J., Niskanen, Johannes, Schmidt, Christian, Stefanski, Johannes, Gilmore, Keith ORCID: 0000-0002-9231-3551, Forov, Yury, Jahn, Sandro ORCID: 0000-0002-2137-8833, Wilke, Max ORCID: 0000-0002-1890-3940 and Sternemann, Christian ORCID: 0000-0001-9415-1106 (2017). Cation Hydration in Supercritical NaOH and HCl Aqueous Solutions. J. Phys. Chem. B, 121 (50). S. 11383 - 11390. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-6106

Mueller, Jan, Efthimiopoulos, Ilias, Jahn, Sandro ORCID: 0000-0002-2137-8833 and Koch-Mueller, Monika (2017). Effect of temperature on the pressure-induced spin transition in siderite and iron-bearing magnesite: a Raman spectroscopy study. Eur. J. Mineral., 29 (5). S. 785 - 794. STUTTGART: E SCHWEIZERBARTSCHE VERLAGSBUCHHANDLUNG. ISSN 1617-4011

Kuenzel, Daniela, Wagner, Johannes ORCID: 0000-0002-0247-562X and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2017). Ni partitioning between metal and silicate melts: An exploratory ab initio molecular dynamics simulation study. Chem. Geol., 461. S. 47 - 54. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1872-6836

Drewitt, James W. E., Barnes, Adrian C., Jahn, Sandro ORCID: 0000-0002-2137-8833, Kohn, Simon C., Walter, Michael J., Novikov, Alexey N., Neuville, Daniel R., Fischer, Henry E. and Hennet, Louis (2017). Structure of liquid tricalcium aluminate. Phys. Rev. B, 95 (6). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

Wagner, Johannes ORCID: 0000-0002-0247-562X, Haigis, Volker, Kuenzel, Daniela and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2017). Trace element partitioning between silicate melts - A molecular dynamics approach. Geochim. Cosmochim. Acta, 205. S. 245 - 256. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD. ISSN 1872-9533

Wagner, Johannes ORCID: 0000-0002-0247-562X, Haigis, Volker, Leydier, Marlene, Bytchkov, Aleksei, Cristiglio, Viviana ORCID: 0000-0003-3608-9222, Fischer, Henry E., Sadiki, Najim, Zanghi, Didier ORCID: 0000-0002-3355-4400, Hennet, Louis and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2017). The structure of Y- and La-bearing aluminosilicate glasses and melts: A combined molecular dynamics and diffraction study. Chem. Geol., 461. S. 23 - 34. AMSTERDAM: ELSEVIER. ISSN 1872-6836

Wagner, Johannes ORCID: 0000-0002-0247-562X, Adjaoud, Omar, Marquardt, Katharina ORCID: 0000-0002-5924-3061 and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2016). Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations. Contrib. Mineral. Petrol., 171 (12). NEW YORK: SPRINGER. ISSN 1432-0967

Sun, Xiao-Yu, Cordier, Patrick ORCID: 0000-0002-1883-2994, Taupin, Vincent, Fressengeas, Claude ORCID: 0000-0002-2436-6037 and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2016). Continuous description of a grain boundary in forsterite from atomic scale simulations: the role of disclinations. Philos. Mag., 96 (17). S. 1757 - 1773. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1478-6443

Liu, Maoyuan, Jacob, Aurelie ORCID: 0000-0001-8447-4438, Schmetterer, Clemens, Masset, Patrick J., Hennet, Louis, Fischer, Henry E., Kozaily, Jad, Jahn, Sandro ORCID: 0000-0002-2137-8833 and Gray-Weale, Angus (2016). From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts. J. Phys.-Condes. Matter, 28 (13). BRISTOL: IOP PUBLISHING LTD. ISSN 1361-648X

Gruneberger, Anja Maria, Schmidt, Christian, Jahn, Sandro ORCID: 0000-0002-2137-8833, Rhede, Dieter, Loges, Anselm and Wilke, Max ORCID: 0000-0002-1890-3940 (2016). Interpretation of Raman spectra of the zircon-hafnon solid solution. Eur. J. Mineral., 28 (4). S. 721 - 734. GOTTINGEN: COPERNICUS GESELLSCHAFT MBH. ISSN 1617-4011

Koch-Mueller, Monika, Jahn, Sandro ORCID: 0000-0002-2137-8833, Birkholz, Natalie, Ritter, Eglof and Schade, Ulrich ORCID: 0000-0002-4194-2235 (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. Miner., 43 (8). S. 545 - 562. NEW YORK: SPRINGER. ISSN 1432-2021

Mueller, Jan, Speziale, Sergio, Efthimiopoulos, Ilias ORCID: 0000-0001-6542-8188, Jahn, Sandro ORCID: 0000-0002-2137-8833 and Koch-Mueller, Monika (2016). Raman spectroscopy of siderite at high pressure: Evidence for a sharp spin transition. Am. Miner., 101 (12). S. 2638 - 2645. CHANTILLY: MINERALOGICAL SOC AMER. ISSN 1945-3027

Spiekermann, Georg, Wilke, Max ORCID: 0000-0002-1890-3940 and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2016). Structural and dynamical properties of supercritical H2O-SiO2 fluids studied by ab initio molecular dynamics. Chem. Geol., 426. S. 85 - 95. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1872-6836