Publicacións (33) Publicacións de DAVID FERRO COSTAS

2024

  1. Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

    Journal of Physical Chemistry C, Vol. 128, Núm. 3, pp. 1049-1057

  2. Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 9, pp. 3865-3873

2023

  1. New computational tools for chemical kinetics: the Cathedral Package

    Theoretical Chemistry Accounts, Vol. 142, Núm. 8

2021

  1. Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde

    RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), pp. 283-327

  2. TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

    Journal of Cheminformatics, Vol. 13, Núm. 1

2016

  1. COMPUTER EXERCISES TO MOTIVATE LEARNING ON ESSENTIAL ISSUES OF MOLECULAR QUANTUM CHEMISTRY

    EDULEARN16: 8TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES

  2. How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

    ChemPhysChem, pp. 2666-2671

  3. TEACHING THE IMPORTANCE OF SPIN ADAPTED CONFIGURATIONS IN CHEMISTRY DEGREES

    EDULEARN16: 8TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES