Ab initio quantum-mechanical calculation of CaCO₃ aragonite at high pressure: thermodynamic properties and comparison with experimental data

By Ungureanu Crina Georgeta   Prencipe Mauro   Cossio Roberto  

European Journal of Mineralogy, Vol. 22, Iss. 5, 2010-10 ,pp. : 693-701

E. Schweizerbart'sche Verlagsbuchhandlung

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Rational ab initio modeling for low energy hydrogen-bonded phyllosilicate polytypes

By Mercier Patrick H.J.   Le Page Yvon  

European Journal of Mineralogy, Vol. 23, Iss. 3, 2011-06 ,pp. : 401-407

E. Schweizerbart'sche Verlagsbuchhandlung

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The thermoelastic properties of MgSO₄·7D₂O (epsomite) from powder neutron diffraction and ab initio calculation

By Fortes Andrew D.   Wood Ian G.   Alfredsson Maria   Vočadlo Lidunka   Knight Kevin S.  

European Journal of Mineralogy, Vol. 18, Iss. 4, 2006-08 ,pp. : 449-462

E. Schweizerbart'sche Verlagsbuchhandlung

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

By Jahn Sandro   Wunder Bernd   Koch-Müller Monika   Tarrieu Leïla   Pöhle Michael   Watenphul Anke   Taran Michael N.  

European Journal of Mineralogy, Vol. 24, Iss. 5, 2012-10 ,pp. : 839-850

E. Schweizerbart'sche Verlagsbuchhandlung

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Comparison of calculated P-T pseudosections for a kyanite eclogite from the Tauern Window, Eastern Alps, Austria

By Hoschek Gert  

European Journal of Mineralogy, Vol. 16, Iss. 1, 2004-01 ,pp. : 59-72

E. Schweizerbart'sche Verlagsbuchhandlung

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