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
González, D. Canosa, A. Martínez-Núñez, E. Fernández-Ramos, A. Ballesteros, B. Agúndez, M. Cernicharo, J. Jiménez, E.
Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy
Ballotta, B. Marforio, T.D. Rampino, S. Martínez-Núñez, E. Barone, V. Melosso, M. Bottoni, A. Dore, L.
The role of the degree of polymerization in the chiroptical properties of dynamic asymmetric poly(diphenylacetylene)s
Tarrío, J.J. Fernández, B. Quiñoá, E. Freire, F.
Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species
Fernández, B. Pi, M. de Lara-Castells, M.P.
Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations
Baweja, S. Antonelli, E. Hussain, S. Fernández-Ramos, A. Kleiner, I. Nguyen, H.V.L. Sanz, M.E.
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
Ballotta, B. Martínez-Núñez, E. Rampino, S. Barone, V.
New computational tools for chemical kinetics: the Cathedral Package
Ferro-Costas, D. Fernández-Ramos, A.
Gas-phase formation of glycolonitrile in the interstellar medium
Guerrero-Méndez, L. Lema-Saavedra, A. Jiménez, E. Fernández-Ramos, A. Martínez-Núñez, E.
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
Cabaleiro-Lago, E.M. Fernández, B. Rodríguez-Fernández, R. Rodríguez-Otero, J. Vázquez, S.A.
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges
Vázquez, S.A. Martínez-Núñez, E. Preston, T.J.
Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol
Li, W. Saragi, R.T. Juanes, M. Demaison, J. Vogt, N. Fernández-Ramos, A. Lesarri, A.
Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium
Ballotta, B. Martínez-Núñez, E. Rampino, S. Barone, V.
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
Le, T.T. Ferro-Costas, D. Fernández-Ramos, A. Ortuño, M.A.
C60+C60 molecular bonding revisited and expanded
Laranjeira, J. Strutyński, K. Marques, L. Martínez-Núñez, E. Melle-Franco, M.
Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations
García-Andrade, X. García Tahoces, P. Pérez-Ríos, J. Martínez Núñez, E.
The PM6-FGC Method: Improved Corrections for Amines and Amides.
Ríos-García, M., Fernández, B., Rodríguez-Otero, J., Cabaleiro-Lago, E. M., & Vázquez, S. A.
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))
Ferro-Costas, D., Cordeiro, M. N. D. S., & Fernández-Ramos, A.
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)
Ferro‑Costas, D., Mosquera‑Lois, I., & Fernandez‑Ramos, A.
Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)
González, D., Lema-Saavedra, A., Espinosa, S., Martínez-Núñez, E., Fernández-Ramos, A., Canosa, A., Ballesteros, B., & Jiménez, E.
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited