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

2022

  1. An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 5, pp. 3043-3058

  2. Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids (Journal of Cheminformatics, (2021), 13, 1, (100), 10.1186/s13321-021-00578-0)

    Journal of Cheminformatics

  3. Erratum: Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers (Physical chemistry chemical physics : PCCP (2022) 24 5 (3043-3058))

    Physical chemistry chemical physics : PCCP

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

2020

  1. A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules

    Frontiers in Chemistry, Vol. 8

  2. Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives

    Physical chemistry chemical physics : PCCP, Vol. 22, Núm. 43, pp. 24951-24963

  3. Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

    Computer Physics Communications, Vol. 256

  4. Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 2, pp. 847-859

2018

  1. Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

    Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800

  2. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

    Computer Physics Communications, Vol. 232, pp. 190-205

  3. Reply to the 'Comment on "methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature"' by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo,: Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 12, pp. 8355-8357

  4. Teaching chemical bonding through project-based learning

    EDULEARN18 Proceedings: 10th International Conference on Education and New Learning Technology (July 2nd-4th, 2018, Palma, Spain)

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

2015

  1. Excluding hyperconjugation from the Z conformational preference and investigating its origin: formic acid and beyond

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 40, pp. 26946-26954