QTEC
Química teórica y computacional
Publicaciones (282) Publicaciones en las que ha participado algún/a investigador/a
2024
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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
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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
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Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
Computer Physics Communications, Vol. 294
2023
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Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations
Journal of Physical Chemistry A, Vol. 127, Núm. 10, pp. 2274-2283
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C60+C60 molecular bonding revisited and expanded
Carbon, Vol. 213
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Catalytic Access to Chiral δ-Lactams via Nucleophilic Dearomatization of Pyridine Derivatives
Angewandte Chemie - International Edition, Vol. 62, Núm. 9
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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
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Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol
Journal of Chemical Physics, Vol. 159, Núm. 2
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Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges
Theoretical Chemistry Accounts, Vol. 142, Núm. 12
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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
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Gas-phase formation of glycolonitrile in the interstellar medium
Physical Chemistry Chemical Physics, Vol. 25, Núm. 31, pp. 20988-20996
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Manganese(I)-Catalyzed Asymmetric Hydrophosphination of α,β-Unsaturated Carbonyl Derivatives
Organic Letters, Vol. 25, Núm. 10, pp. 1611-1615
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New computational tools for chemical kinetics: the Cathedral Package
Theoretical Chemistry Accounts, Vol. 142, Núm. 8
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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
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Nickel Catalyzed Carbonylation/Carboxylation Sequence via Double CO2 Incorporation
Organic Letters, Vol. 25, Núm. 38, pp. 6969-6974
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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
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Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species
Physical Chemistry Chemical Physics, Vol. 25, Núm. 25, pp. 16699-16706
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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
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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
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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