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Colmenero, Francisco, Cobos, Joaquín, Timón, Vicente (2018) Periodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral. Inorganic Chemistry, 57 (8) 4470-4481 doi:10.1021/acs.inorgchem.8b00150

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Reference TypeJournal (article/letter/editorial)
TitlePeriodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral
JournalInorganic Chemistry
AuthorsColmenero, FranciscoAuthor
Cobos, JoaquínAuthor
Timón, VicenteAuthor
Year2018 (April 16)Volume57
Issue8
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.inorgchem.8b00150Search in ResearchGate
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Mindat Ref. ID1640750Long-form Identifiermindat:1:5:1640750:9
GUID0
Full ReferenceColmenero, Francisco, Cobos, Joaquín, Timón, Vicente (2018) Periodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral. Inorganic Chemistry, 57 (8) 4470-4481 doi:10.1021/acs.inorgchem.8b00150
Plain TextColmenero, Francisco, Cobos, Joaquín, Timón, Vicente (2018) Periodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral. Inorganic Chemistry, 57 (8) 4470-4481 doi:10.1021/acs.inorgchem.8b00150
In(2018, April) Inorganic Chemistry Vol. 57 (8) American Chemical Society (ACS)

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MineralCitation Details
Schoepite

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Colmenero, Francisco, Fernández, Ana María, Cobos, Joaquín, Timón, Vicente (2019) Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases. ACS Earth and Space Chemistry, 3 (1). 17-28 doi:10.1021/acsearthspacechem.8b00109
Colmenero, Francisco, Bonales, Laura. J., Cobos, Joaquín, Timón, Vicente (2017) Thermodynamic and Mechanical Properties of the Rutherfordine Mineral Based on Density Functional Theory. The Journal of Physical Chemistry C, 121 (11). 5994-6001 doi:10.1021/acs.jpcc.7b00699
Colmenero, Francisco, Timón, Vicente, Bonales, Laura J., Cobos, Joaquín (2018) Structural, mechanical and Raman spectroscopic characterization of the layered uranyl silicate mineral, uranophane-α, by density functional theory methods. Clay Minerals, 53 (3) 377-392 doi:10.1180/clm.2018.27
Colmenero, Francisco, Bonales, Laura. J., Cobos, Joaquín, Timón, Vicente (2017) Density Functional Theory Study of the Thermodynamic and Raman Vibrational Properties of γ-UO3 Polymorph. The Journal of Physical Chemistry C, 121 (27). 14507-14516 doi:10.1021/acs.jpcc.7b04389
Colmenero, Francisco, Fernández, Ana María, Cobos, Joaquín, Timón, Vicente (2018) Thermodynamic Properties of Uranyl-Containing Materials Based on Density Functional Theory. The Journal of Physical Chemistry C, 122 (10). 5254-5267 doi:10.1021/acs.jpcc.7b12341
Colmenero, Francisco, Plášil, Jakub, Cobos, Joaquín, Sejkora, Jiří, Timón, Vicente, Čejka, Jiří, Bonales, Laura J. (2019) Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite. RSC Advances, 9 (27). 15323-15334 doi:10.1039/c9ra02931a
Colmenero, Francisco, Fernández, Ana María, Cobos, Joaquín, Timón, Vicente (2018) Temperature-Dependent Gibbs Free Energies of Reaction of Uranyl-Containing Materials Based on Density Functional Theory. The Journal of Physical Chemistry C, 122 (10). 5268-5279 doi:10.1021/acs.jpcc.7b12368
Colmenero, Francisco, Fernández, Ana María, Timón, Vicente, Cobos, Joaquin (2018) Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT. RSC Advances, 8 (43). 24599-24616 doi:10.1039/c8ra04678f
Colmenero, Francisco, Timón, Vicente (2018) Study of the structural, vibrational and thermodynamic properties of natroxalate mineral using density functional theory. Journal of Solid State Chemistry, 263. 131-140 doi:10.1016/j.jssc.2018.04.022
Colmenero, Francisco, Bonales, Laura J., Cobos, Joaquín, Timón, Vicente (2017) Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations. Journal of Solid State Chemistry, 253. 249-257 doi:10.1016/j.jssc.2017.06.002
Colmenero, Francisco, Plášil, Jakub, Cobos, Joaquín, Sejkora, Jiří, Timón, Vicente, Čejka, Jiří, Fernández, Ana María, Petříček, Václav (2019) Structural, mechanical, spectroscopic and thermodynamic characterization of the copper-uranyl tetrahydroxide mineral vandenbrandeite. RSC Advances, 9 (69). 40708-40726 doi:10.1039/c9ra09047a
 
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