Publicacións en colaboración con investigadores/as de Universidad de Oviedo (5)

2024

  1. Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculations

    Journal of Computational Chemistry

2022

  1. QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 6, pp. 1510-1524

  2. Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations

    Microchemical Journal, Vol. 175

  3. pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studies

    Microchemical Journal, Vol. 175

2020

  1. Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition

    ChemPhysChem, Vol. 21, Núm. 1, pp. 99-112