Publicacións en colaboración con investigadores/as de Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (25)

2024

  1. Density Functional Theory Study of the Crystal Structure and Infrared Spectrum of a Synthetized Ettringite Mineral

    Minerals, Vol. 14, Núm. 8

  2. Investigation of the surface charge behaviour of ettringite: Influence of pH, calcium, and sulphate ions

    Heliyon, Vol. 10, Núm. 16

  3. Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants

    Molecules, Vol. 29, Núm. 13

2023

  1. Nanomedical research and development in Spain: improving the treatment of diseases from the nanoscale

    Frontiers in Bioengineering and Biotechnology, Vol. 11

2019

  1. Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite

    RSC Advances, Vol. 9, Núm. 27, pp. 15323-15334

  2. Negative linear compressibility in uranyl squarate monohydrate

    Journal of Physics Condensed Matter, Vol. 31, Núm. 17

  3. Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases

    ACS Earth and Space Chemistry, Vol. 3, Núm. 1, pp. 17-28

  4. Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite

    Theoretical Chemistry Accounts, Vol. 138, Núm. 3

  5. Structural, mechanical, spectroscopic and thermodynamic characterization of the copper-uranyl tetrahydroxide mineral vandenbrandeite

    RSC Advances, Vol. 9, Núm. 69, pp. 40708-40726

2018

  1. Becquerelite mineral phase: Crystal structure and thermodynamic and mechanical stability by using periodic DFT

    RSC Advances, Vol. 8, Núm. 43, pp. 24599-24616

  2. Periodic Density Functional Theory Study of the Structure, Raman Spectrum, and Mechanical Properties of Schoepite Mineral

    Inorganic Chemistry, Vol. 57, Núm. 8, pp. 4470-4481

  3. Structural, mechanical and Raman spectroscopic characterization of the layered uranyl silicate mineral, uranophane-α, by density functional theory methods

    Clay Minerals

  4. Temperature-Dependent Gibbs Free Energies of Reaction of Uranyl-Containing Materials Based on Density Functional Theory

    Journal of Physical Chemistry C, Vol. 122, Núm. 10, pp. 5268-5279

  5. The self-absorption phenomenon in quantitative Raman spectroscopy and how to correct its effects

    Microchemical Journal, Vol. 139, pp. 134-138

  6. Thermodynamic Properties of Uranyl-Containing Materials Based on Density Functional Theory

    Journal of Physical Chemistry C, Vol. 122, Núm. 10, pp. 5254-5267

2017

  1. Density Functional Theory Study of the Thermodynamic and Raman Vibrational Properties of γ-UO3 Polymorph

    Journal of Physical Chemistry C, Vol. 121, Núm. 27, pp. 14507-14516

  2. Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations

    Journal of Solid State Chemistry, Vol. 253, pp. 249-257

  3. Study of the thermal stability of studtite by in situ Raman spectroscopy and DFT calculations

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 174, pp. 245-253

  4. Thermodynamic and mechanical properties of the rutherfordine mineral based on density functional theory

    Journal of Physical Chemistry C, Vol. 121, Núm. 11, pp. 5994-6001

2016

  1. Local, solvation pressures and conformational changes in ethylenediamine aqueous solutions probed using Raman spectroscopy

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 37, pp. 26192-26198