Publicaciones en colaboración con investigadores/as de Universitat de València (23)

2024

  1. High-pressure properties of thallium orthovanadate from density-functional theory calculations

    Journal of Alloys and Compounds, Vol. 978

  2. 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

  3. Tuning the electronic properties of asymmetric YZrCOF MXene for water splitting applications: an ab initio study

    Dalton Transactions, Vol. 53, Núm. 9, pp. 4266-4277

2023

  1. Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

    Dalton Transactions, Vol. 52, Núm. 34, pp. 11965-11980

  2. High-Pressure Experimental and DFT Structural Studies of Aurichalcite Mineral

    Minerals, Vol. 13, Núm. 5

  3. High-pressure structural phase transition on Bi14MoO24

    Journal of Physics and Chemistry of Solids, Vol. 182

  4. Phase stability of stress-sensitive Ag2CO3 silver carbonate at high pressures and temperatures

    Solid State Sciences, Vol. 135

  5. 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

  1. A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity

    Journal of Physical Chemistry Letters, Vol. 13, Núm. 42, pp. 9883-9888

  2. Phase stability and dense polymorph of the BaCa(CO3)2 barytocalcite carbonate

    Scientific Reports, Vol. 12, Núm. 1

2021

  1. Compressibility and phase stability of iron-rich ankerite

    Minerals, Vol. 11, Núm. 6

  2. 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

  3. Transition path to a dense efficient-packed post-delafossite phase. Crystal structure and evolution of the chemical bonding

    Journal of Alloys and Compounds, Vol. 867

  4. 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

  1. Experimental and Theoretical Study of SbPO4 under Compression

    Inorganic Chemistry, Vol. 59, Núm. 1, pp. 287-307

  2. Interplay between local structure, vibrational and electronic properties on CuO under pressure

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 42, pp. 24299-24309

  3. 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

  4. Pressure and Temperature Effects on Low-Density Mg3Ca(CO3)4Huntite Carbonate

    Journal of Physical Chemistry C, Vol. 124, Núm. 1, pp. 1077-1087

2019

  1. Gold(i) sulfide: Unusual bonding and an unexpected computational challenge in a simple solid

    Chemical Science, Vol. 10, Núm. 26, pp. 6467-6475

2012

  1. Compression of silver sulfide: X-ray diffraction measurements and total-energy calculations

    Inorganic Chemistry, Vol. 51, Núm. 9, pp. 5289-5298