2024

1. Advances in approximate natural orbital functionals: From historical perspectives to contemporary developments

   Advances in Quantum Chemistry (Academic Press Inc.), pp. 15-66

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

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

3. Alloxazine-Based Ligands and Their Ruthenium Complexes as NADH Oxidation Catalysts and G4 Binders

   Inorganic Chemistry, Vol. 63, Núm. 35, pp. 16362-16373

4. Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

   The Journal of chemical physics, Vol. 160, Núm. 21

5. Atomistic molecular simulations of Aβ-Zn conformational ensembles

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

6. Biallelic variants in SNUPN cause a limb girdle muscular dystrophy with myofibrillar-like features

   Brain, Vol. 147, Núm. 8, pp. 2867-2883

7. Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications

   International Journal of Hydrogen Energy, Vol. 89, pp. 233-253

8. Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

   Chemical Science, Vol. 15, Núm. 16, pp. 6151-6159

9. Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

   Journal of Chemical Theory and Computation, Vol. 20, Núm. 5, pp. 2140-2151

10. Gold-Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins

    Chemistry - A European Journal, Vol. 30, Núm. 15

11. High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4

    Journal of Biological Chemistry, Vol. 300, Núm. 4

12. Kinetics of heterogeneous polymerization of glycidol with B(C6F5)3 in toluene in the absence and presence of water

    Materials Today Chemistry, Vol. 37

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

    Biomolecules, Vol. 14, Núm. 8

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

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

15. Modulated spin dynamics of [Co2] coordination helicates via differential strand composition

    Dalton Transactions

16. PdTi alloys as an excellent catalyst for semi-hydrogenation reactions

    Applied Surface Science, Vol. 672

17. Prediction of long-term creep modulus of thermoplastics using brief tests and interpretable machine learning

    International Journal of Solids and Structures, Vol. 304

18. Promoting exchange coupling in (CpiPr5)2Gd2X3 complexes

    Chemical Communications

19. Reverse intersystem crossing mechanisms in doped triangulenes

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 15, pp. 11459-11468

20. Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

    The Journal of chemical physics, Vol. 160, Núm. 24