Publications

2024

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.

2024

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

Ferro-Costas, D., Sánchez-Murcia, P. A., & Fernández-Ramos, A.

2024

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

Meana-Pañeda, R. Zheng, J. Bao, J.L. Zhang, S. Lynch, B.J. Corchado, J.C. Chuang, Y.-Y. Fast, P.L. Hu, W.-P. Liu, Y.-P. Lynch, G.C. Nguyen, K.A. Jackels, C.F. Fernández-Ramos, A. Ellingson, B.A. Melissas, V.S. Villà, J. Rossi, I. Coitiño, E.L. Pu, J. Albu, T.V. Zhang, R.M. Xu, X. Ratkiewicz, A. Steckler, R. Garrett, B.C. Isaacson, A.D. Truhlar, D.G.

2024

Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets

Parameswaran, A. M., Fernández-Ramos, A., & Truhlar, D. G.

2024

Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings

Reis, M. C., Núñez, E. M., & Ramos, A. F.

2024

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

Le, T.-H. T., Ferro-Costas, D., Fernández-Ramos, A., & Ortuño, M. A.

2024

Automatic Determination of the Non-Covalent Stable Conformations of the NO2-Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach

Panadés-Barrueta, R. L., Duflot, D., Soto, J., Martínez-Núñez, E., & Peláez, D.

2023

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.

2023

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.

2023

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

Fernández, B. Pi, M. de Lara-Castells, M.P.

2023

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.

2023

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.

2023

New computational tools for chemical kinetics: the Cathedral Package

Ferro-Costas, D. Fernández-Ramos, A.

2023

Gas-phase formation of glycolonitrile in the interstellar medium

Guerrero-Méndez, L. Lema-Saavedra, A. Jiménez, E. Fernández-Ramos, A. Martínez-Núñez, E.

2023

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.

2023

Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

Vázquez, S.A. Martínez-Núñez, E. Preston, T.J.

2023

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.

2023

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.

2023

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.

2023

C60+C60 molecular bonding revisited and expanded

Laranjeira, J. Strutyński, K. Marques, L. Martínez-Núñez, E. Melle-Franco, M.

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