Publicaciones en las que colabora con JUAN MARIA GARCIA LASTRA (79)

2023

  1. A practical perspective on the potential of rechargeable Mg batteries

    Energy and Environmental Science

2018

  1. Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis?

    Current Opinion in Electrochemistry, Vol. 8, pp. 110-117

2016

  1. Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

    Journal of Physical Chemistry Letters, Vol. 7, Núm. 1, pp. 90-95

  2. Electronic Structure of Low-Dimensional Carbon π-Systems

    Journal of Physical Chemistry C, Vol. 120, Núm. 23, pp. 12362-12368

  3. How covalence breaks adsorption-energy scaling relations and solvation restores them

    Chemical Science, Vol. 8, Núm. 1, pp. 124-130

2015

  1. Design of two-photon molecular tandem architectures for solar cells by ab initio theory

    Chemical Science, Vol. 6, Núm. 5, pp. 3018-3025

2014

  1. Asymmetric response toward molecular fluorination in binary copper-phthalocyanine/pentacene assemblies

    Journal of Physical Chemistry C, Vol. 118, Núm. 32, pp. 18626-18630

  2. Bandgap calculations and trends of organometal halide perovskites

    APL Materials, Vol. 2, Núm. 8

  3. Crystal fields of porphyrins and phthalocyanines from polarization- dependent 2p-to-3d multiplets

    Journal of Chemical Physics, Vol. 140, Núm. 11

  4. Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers

    Angewandte Chemie - International Edition, Vol. 53, Núm. 32, pp. 8316-8319

  5. Gas sensing and thermal transport through carbon-nanotube-based nanodevices

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 99-136

  6. Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 30, pp. 16246-16254

  7. Quantifying local and cooperative components in the ferroelectric distortion of BaTiO3: Learning from the off-center motion in the MnCl65- complex formed in KCl:Mn+

    Inorganic Chemistry, Vol. 53, Núm. 13, pp. 6534-6543

  8. Sharp lines due to Cr3+ and Mn2+ impurities in insulators: Going beyond the usual Tanabe-Sugano approach

    Journal of Physical Chemistry A, Vol. 118, Núm. 12, pp. 2377-2384

2013

  1. Colour due to Cr3+ ions in oxides: A study of the model system MgO:Cr3+

    Journal of Physics Condensed Matter, Vol. 25, Núm. 17

  2. Compounds containing tetragonal Cu2+ complexes: Is the d x2-y2-d3z2-r2 gap a direct reflection of the distortion?

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 14, pp. 2385-2390

  3. Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 44, pp. 19478-19486

  4. Cu2+ in layered compounds: Origin of the compressed geometry in the model system K2ZnF4:Cu2+

    Inorganic Chemistry, Vol. 52, Núm. 12, pp. 6923-6933

  5. DFT+U study of polaronic conduction in Li2O2 and Li2CO3: Implications for Li-air batteries

    Journal of Physical Chemistry C, Vol. 117, Núm. 11, pp. 5568-5577

  6. Design of solar cell materials via soft X-ray spectroscopy

    Journal of Electron Spectroscopy and Related Phenomena, Vol. 190, Núm. PART A, pp. 2-11