artículo académico

• Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  46(19). 2025
• Fast rational enzyme design by computational non-equilibrium alchemical transformations.  CHEMICAL COMMUNICATIONS.  61(82):16078-16081. 2025
• Nonbonded Force Field Parameters Derived from Atoms-in-Molecules Methods Reproduce Interactions in Proteins from First-Principles.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION.  21(4):2043-2054. 2025
• Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes.  JOURNAL OF MOLECULAR MODELING.  30(11). 2024
• Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION.  20(22):9939-9953. 2024
• Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  62(17):4162-4174. 2022