Publicacions (62) Publicacions en què ha participat algun/a investigador/a

2024

  1. Bridging the gap between high-level quantum chemical methods and deep learning models

    Machine Learning: Science and Technology, Vol. 5, Núm. 1

  2. High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites

    ACS Applied Materials and Interfaces, Vol. 16, Núm. 4, pp. 4606-4617

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

    Journal of Alloys and Compounds, Vol. 978

  4. Metastability and polymorphism in dihydroxybenzenes - implications for thermal energy storage

    Energy Advances, Vol. 3, Núm. 2, pp. 413-418

  5. 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

  6. The curious case of proton migration under pressure in the malonic acid and 4,40-bipyridine cocrystal

    IUCrJ, Vol. 11, Núm. Pt 2, pp. 168-181

  7. 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

  8. Videos tutoriales: una herramienta para el aprendizaje autónomo en laboratorios de química e ingeniería química

    Nuevos ecosistemas de aprendizaje: Innovaciones y experiencias educativas (Octaedro), pp. 81-95

  9. Where are the Excess Electrons in Subvalent Compounds? The Case of Ag7Pt2O7

    Inorganic Chemistry, Vol. 63, Núm. 13, pp. 5897-5907

2023

  1. Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data

    Journal of Physical Chemistry A, Vol. 127, Núm. 38, pp. 8015-8024

  2. Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

    CrystEngComm, Vol. 25, Núm. 6, pp. 953-960

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

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

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

    Minerals, Vol. 13, Núm. 5

  5. High-pressure structural phase transition on Bi14MoO24

    Journal of Physics and Chemistry of Solids, Vol. 182

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

    Solid State Sciences, Vol. 135

  7. Preference for a pressure-induced 3D structure after 1T-HfSe2

    Materials Today Physics, Vol. 36

  8. 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

  9. The structures of inorganic crystals: A rational explanation from the chemical pressure approach and the anions in metallic matrices model

    Comprehensive Inorganic Chemistry III, Third Edition (Elsevier), pp. 238-261

  10. Two-dimensional transition metal dichalcogenides beyond MoS2 for the catalytic reduction of nitroarenes: MoSe2 exhibits enhanced performance

    Applied Catalysis B: Environmental, Vol. 339

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