Publicacions (68) Publicacions en què ha participat algun/a investigador/a Veure dades d'investigació referenciades.

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