Publicacións (282) Publicacións nas que participase algún/ha investigador/a

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. Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 4, pp. 3632-3646

  3. Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

    Computer Physics Communications, Vol. 294

2023

  1. Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations

    Journal of Physical Chemistry A, Vol. 127, Núm. 10, pp. 2274-2283

  2. C60+C60 molecular bonding revisited and expanded

    Carbon, Vol. 213

  3. Catalytic Access to Chiral δ-Lactams via Nucleophilic Dearomatization of Pyridine Derivatives

    Angewandte Chemie - International Edition, Vol. 62, Núm. 9

  4. Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium

    ACS Earth and Space Chemistry, Vol. 7, Núm. 7, pp. 1467-1477

  5. Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol

    Journal of Chemical Physics, Vol. 159, Núm. 2

  6. Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

    Theoretical Chemistry Accounts, Vol. 142, Núm. 12

  7. Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

    Journal of Chemical Physics, Vol. 158, Núm. 12

  8. Gas-phase formation of glycolonitrile in the interstellar medium

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 31, pp. 20988-20996

  9. Manganese(I)-Catalyzed Asymmetric Hydrophosphination of α,β-Unsaturated Carbonyl Derivatives

    Organic Letters, Vol. 25, Núm. 10, pp. 1611-1615

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

    Theoretical Chemistry Accounts, Vol. 142, Núm. 8

  11. New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 34, pp. 22840-22850

  12. Nickel Catalyzed Carbonylation/Carboxylation Sequence via Double CO2 Incorporation

    Organic Letters, Vol. 25, Núm. 38, pp. 6969-6974

  13. Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations

    Molecules, Vol. 28, Núm. 5

  14. Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 25, pp. 16699-16706

  15. The role of the degree of polymerization in the chiroptical properties of dynamic asymmetric poly(diphenylacetylene)s

    Journal of Materials Chemistry C, Vol. 11, Núm. 25, pp. 8378-8382

  16. Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

    ACS Earth and Space Chemistry, Vol. 7, Núm. 5, pp. 1172-1180

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