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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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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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 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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Ab initio X-ray powder structure determination of parascorodite, Fe(H₂O)₂AsO₄

By Perchiazzi Natale   Ondruš Petr   Skála Roman  

European Journal of Mineralogy, Vol. 16, Iss. 6, 2004-12 ,pp. : 1003-1007

E. Schweizerbart'sche Verlagsbuchhandlung

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