Publicaciones en colaboración con investigadores/as de Universidad de León (9)

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

2021

  1. New models involving quantum chemical parameters for assessing the chromatographic retention process

    Microchemical Journal, Vol. 170

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

2006

  1. Assessing the protonation state of drug molecules: The case of aztreonam

    Journal of Medicinal Chemistry, Vol. 49, Núm. 11, pp. 3235-3243

2004

  1. Zn2+ catalysed hydrolysis of β-lactams: Experimental and theoretical studies on the influence of the β-lactam structure

    New Journal of Chemistry, Vol. 28, Núm. 1, pp. 15-25

2003

  1. A Combined Theoretical and Experimental Research Project into the Aminolysis of β-Lactam Antibiotics: The Importance of Bifunctional Catalysis

    European Journal of Organic Chemistry, pp. 4161-4172