Publikationen in Zusammenarbeit mit Forschern von Donostia International Physics Center (46)

2024

  1. All-Purpose Measure of Electron Correlation for Multireference Diagnostics

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 2, pp. 721-727

  2. Artificial Spores as Multi-Functional Biocatalysts to Perform Biosynthetic Cascades

    Advanced Functional Materials

  3. Atomistic molecular simulations of Aβ-Zn conformational ensembles

    Proteins: Structure, Function and Bioinformatics, Vol. 92, Núm. 1, pp. 134-144

  4. Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation

    Biomolecules, Vol. 14, Núm. 8

  5. Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap

    Journal of the American Chemical Society, Vol. 146, Núm. 35, pp. 24348-24357

2023

  1. Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 3

  2. Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 5

  3. Influence of metal binding on the conformational landscape of neurofilament peptides

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 39, pp. 26429-26442

  4. One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis**

    ChemPhysChem, Vol. 24, Núm. 15

  5. Rules governing metal coordination in Aβ-Zn(ii) complex models from quantum mechanical calculations

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 40, pp. 27618-27627

2022

  1. Building machine learning assisted phase diagrams: Three chemically relevant examples

    AIP Advances, Vol. 12, Núm. 7

  2. Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH2 radical scavenging reaction as a test case

    Free Radical Biology and Medicine, Vol. 179, pp. 200-207

  3. Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 9, pp. 5323-5329

  4. Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes

    Angewandte Chemie - International Edition, Vol. 61, Núm. 36

  5. Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters

    Journal of Physical Chemistry B, Vol. 126, Núm. 16, pp. 2959-2967

  6. Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 19, pp. 11510-11519

  7. Study of the DNA binding mechanism and in vitro activity against cancer cells of iron(iii) and aluminium(iii) kojic acid derivative complexes

    Dalton Transactions

  8. Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 42, pp. 25918-25929

2021

  1. Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering

    Journal of Physical Chemistry Letters, Vol. 12, Núm. 19, pp. 4504-4508

  2. Kojic acid derivatives as double face ligands for metal and phosphate ions.

    Journal of Inorganic Biochemistry, Vol. 222