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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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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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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The Raman spectrum of diopside: a comparison between ab initio calculated and experimentally measured frequencies

By Prencipe Mauro   Mantovani Luciana   Tribaudino Mario   Bersani Danilo   Lottici Pier Paolo  

European Journal of Mineralogy, Vol. 24, Iss. 3, 2012-06 ,pp. : 457-464

E. Schweizerbart'sche Verlagsbuchhandlung

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Pressure-induced phase transitions in ilvaite studied by in situ micro-FTIR spectroscopy

By Koch-Müller Monika   Mrosko Maria   Gottschalk Matthias   Schade Ulrich  

European Journal of Mineralogy, Vol. 24, Iss. 5, 2012-10 ,pp. : 831-838

E. Schweizerbart'sche Verlagsbuchhandlung

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