QUÍMICA TEÓRICA Y COMPUTACIONAL DE MATERIALES
QTCMAT
Universidad de Cantabria
Santander, EspañaPublicaciones en colaboración con investigadores/as de Universidad de Cantabria (17)
2024
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Polymorphism and Phase Stability of Hydrated Magnesium Carbonate Nesquehonite MgCO3·3H2O: Negative Axial Compressibility and Thermal Expansion in a Cementitious Material
Crystal Growth and Design, Vol. 24, Núm. 3, pp. 1159-1169
2023
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Phase stability of stress-sensitive Ag2CO3 silver carbonate at high pressures and temperatures
Solid State Sciences, Vol. 135
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Structural Behavior of Minrecordite Carbonate Mineral upon Compression: Effect of Mg → Zn Chemical Substitution in Dolomite-Type Compounds
ACS Omega, Vol. 8, Núm. 11, pp. 10403-10410
2022
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Phase stability and dense polymorph of the BaCa(CO3)2 barytocalcite carbonate
Scientific Reports, Vol. 12, Núm. 1
2021
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Compressibility and phase stability of iron-rich ankerite
Minerals, Vol. 11, Núm. 6
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Crystal Structure of BaCa(CO3)2Alstonite Carbonate and Its Phase Stability upon Compression
ACS Earth and Space Chemistry, Vol. 5, Núm. 5, pp. 1130-1139
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Pressure-Driven Metallization in Hafnium Diselenide
Inorganic Chemistry, Vol. 60, Núm. 3, pp. 1746-1754
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Structural, vibrational and electronic properties of α′-Ga2S3under compression
Physical Chemistry Chemical Physics, Vol. 23, Núm. 11, pp. 6841-6862
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Understanding the Pressure Effect on the Elastic, Electronic, Vibrational, and Bonding Properties of the CeScO3Perovskite
Journal of Physical Chemistry C, Vol. 125, Núm. 1, pp. 107-119
2020
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Phase Stability of Natural Ni0.75Mg0.22Ca0.03CO3Gaspeite Mineral at High Pressure and Temperature
Journal of Physical Chemistry C, Vol. 124, Núm. 36, pp. 19781-19792
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Pressure and Temperature Effects on Low-Density Mg3Ca(CO3)4Huntite Carbonate
Journal of Physical Chemistry C, Vol. 124, Núm. 1, pp. 1077-1087
2019
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Pressure-induced spin transition and site-selective metallization in CoCl 2
Scientific Reports, Vol. 9, Núm. 1
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Gold(i) sulfide: Unusual bonding and an unexpected computational challenge in a simple solid
Chemical Science, Vol. 10, Núm. 26, pp. 6467-6475
2010
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Decoupled structural and non-collinear magnetic phase transitions in Fe(ND3)2PO4
Acta Materialia, Vol. 58, Núm. 5, pp. 1741-1749
2008
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Structural and magnetic phases of Fe(ND3)2PO 4
Journal of Physics Condensed Matter, Vol. 20, Núm. 10
2005
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Synthesis and characterization of α-titanium phosphate/propylamine intercalation compounds containing transition-metal ions
Zeitschrift fur Anorganische und Allgemeine Chemie
1987
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ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONS
CRYSTAL LATTICE DEFECTS AND AMORPHOUS MATERIALS, Vol. 15, Núm. 1-4, pp. 53-58