Publications (68) Publications auxquelles un chercheur a participé Voir les données de recherche référencées.

2024

  1. Atomic contributions to ZnO mechanical properties at negative and positive pressures

    Results in Physics, Vol. 60

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

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

  3. Dense Hydrated Magnesium Carbonate MgCO3·3H2O Phases

    Inorganic Chemistry, Vol. 63, Núm. 34, pp. 15762-15771

  4. Electron-deficient multicenter bonding in pnictogens and chalcogens: mechanism of formation

    Journal of Materials Chemistry C, Vol. 12, Núm. 28, pp. 10447-10474

  5. 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

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

    Journal of Alloys and Compounds, Vol. 978

  7. Janus ScYCBr2 MXene as a Promising Thermoelectric Material

    ACS Applied Energy Materials, Vol. 7, Núm. 15, pp. 6598-6611

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

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

  9. 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

  10. Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing

    Journal of Applied Crystallography, Vol. 57, pp. 1401-1414

  11. Structural stability and adsorption behaviour of CO2-loaded pure silica CHA and ITW zeolites upon compression

    Microporous and Mesoporous Materials, Vol. 380

  12. 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

  13. 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

  14. 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

  15. 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