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

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

3. An integrated experimental and theoretical approach to probe Cr(vi) uptake using decorated halloysite nanotubes for efficient water treatment

   RSC Advances, Vol. 14, Núm. 5, pp. 2947-2960

4. Assessing the global natural orbital functional approximation on model systems with strong correlation

   Journal of Chemical Physics, Vol. 160, Núm. 20

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

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

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

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

7. Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**

   ChemCatChem, Vol. 16, Núm. 3

8. Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt2X Nanoclusters

   ChemPhysChem, Vol. 25, Núm. 12

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

    Dalton Transactions

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

    International Journal of Solids and Structures, Vol. 304

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

    Chemical Communications

16. Reverse intersystem crossing mechanisms in doped triangulenes

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

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

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

18. The strongest protein binder is surprisingly labile

    Protein Science, Vol. 33, Núm. 7

19. Time evolution of natural orbitals in ab initio molecular dynamics

    Journal of Chemical Physics, Vol. 160, Núm. 7

20. Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection

    ACS Applied Polymer Materials, Vol. 6, Núm. 12, pp. 7057-7065