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Meyer, A., D’Arco, Ph., Orlando, R., Dovesi, R. (2009) Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (32). 14507-14511 doi:10.1021/jp903654w

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Reference TypeJournal (article/letter/editorial)
TitleAndradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code
JournalThe Journal of Physical Chemistry C
AuthorsMeyer, A.Author
D’Arco, Ph.Author
Orlando, R.Author
Dovesi, R.Author
Year2009 (August 13)Volume113
Issue32
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp903654wSearch in ResearchGate
Generate Citation Formats
Mindat Ref. ID3899396Long-form Identifiermindat:1:5:3899396:5
GUID0
Full ReferenceMeyer, A., D’Arco, Ph., Orlando, R., Dovesi, R. (2009) Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (32). 14507-14511 doi:10.1021/jp903654w
Plain TextMeyer, A., D’Arco, Ph., Orlando, R., Dovesi, R. (2009) Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (32). 14507-14511 doi:10.1021/jp903654w
In(2009, August) The Journal of Physical Chemistry C Vol. 113 (32) American Chemical Society (ACS)

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Ferrari, A. M., Valenzano, L., Meyer, A., Orlando, R., Dovesi, R. (2009) Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12Almandine. The Journal of Physical Chemistry A, 113 (42). 11289-11294 doi:10.1021/jp901993e
Demichelis, Raffaella, Catti, Michele, Dovesi, Roberto (2009) Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (16). 6785-6791 doi:10.1021/jp810084c
Noel, Y., Catti, M., D’Arco, Ph., Dovesi, R. (2006) The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code. Physics and Chemistry of Minerals, 33 (6) 383-393 doi:10.1007/s00269-006-0085-y
Lacivita, Valentina, D’Arco, Philippe, Orlando, Roberto, Dovesi, Roberto, Meyer, Alessio (2013) Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach. Physics and Chemistry of Minerals, 40 (10) 781-788 doi:10.1007/s00269-013-0612-6
Demichelis, Raffaella, Civalleri, Bartolomeo, Noel, Yves, Meyer, Alessio, Dovesi, Roberto (2008) Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code. Chemical Physics Letters, 465. 220-225 doi:10.1016/j.cplett.2008.09.070
D’Arco, Philippe, Noel, Yves, Demichelis, Raffaella, Dovesi, Roberto (2009) Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. The Journal of Chemical Physics, 131 (20). 204701pp. doi:10.1063/1.3251791
Pascale, F., Catti, M., Damin, A., Orlando, R., Saunders, V. R., Dovesi, R. (2005) Vibration Frequencies of Ca3Fe2Si3O12Andradite:  An ab Initio Study with the CRYSTAL Code. The Journal of Physical Chemistry B, 109 (39). 18522-18527 doi:10.1021/jp052991e
Lacivita, V., Erba, A., Noël, Y., Orlando, R., D’Arco, Ph., Dovesi, R. (2013) Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties. The Journal of Chemical Physics, 138 (21). 214706pp. doi:10.1063/1.4808156
De La Pierre, M., Noel, Y., Mustapha, S., Meyer, A., D'Arco, P., Dovesi, R. (2013) The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation. American Mineralogist, 98 (5) 966-976 doi:10.2138/am.2013.4156
Demichelis, R., Noel, Y., Civalleri, B., Roetti, C., Ferrero, M., Dovesi, R. (2007) The Vibrational Spectrum of α-AlOOH Diaspore:  An Ab Initio Study with the CRYSTAL Code. The Journal of Physical Chemistry B, 111 (31). 9337-9346 doi:10.1021/jp072501d
Prencipe, M., Pascale, F., Zicovich-Wilson, C. M., Saunders, V. R., Orlando, R., Dovesi, R. (2004) The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation. Physics and Chemistry of Minerals, 31 (8) 559-564 doi:10.1007/s00269-004-0418-7
 
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