Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.
Siebrand, W., Smedarchina, Z., Martínez-Núñez, E., & Fernández-Ramos, A.
Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction.
Simón-Carballido, L., Alves, T. V., Dybala-Defratyka, A., & Fernández-Ramos, A.
Erratum: “Accurate intermolecular ground-state potential-energy surfaces of the HCCH–He, Ne, and Ar van der Waals complexes” [J. Chem. Phys. 123, 014309 (2005)]
Munteanu, C. R., & Fernández, B.
Hindered rotor tunneling splittings: An application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives.
Alves, T. V., Simón-Carballido, L., Ornellas, F. R., & Fernández-Ramos, A.
Comment on «theoretical studies on a carbonaceous molecular bearing: Association thermodynamics and dual-mode rolling dynamics» by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746.
Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Gil, A.
Carbon-nanorings ([10]cpp and [6]cppa) as fullerene (C60and C70) receptors: A comprehensive dispersion-corrected DFT study.
González-Veloso, I., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M.
Ab initio investigation of the H2O2 + F elementary reaction
Bahri, H. Bahri, M. Fernandez-Ramos, A.
A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cation ⋯ π interactions in extended aromatic systems.
Cabaleiro-Lago, E. M., & Rodríguez-Otero, J.
An automated method to find transition states using chemical dynamics simulations
E. Martínez-Núñez
An automated transition state search using classical trajectories initialized at multiple minima
Emilio Martínez-Núñez
The infrared spectrum of the Ne–C2D2 complex
Moazzen-Ahmadi, McKellar, Fernández, B., & Farrelly, D.
The infrared spectrum of the He–C2D2 complex
Moazzen-Ahmadi, McKellar, Fernández, B., & Farrelly, D.
Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.
Josa, D., González-Veloso, I., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M.
Small and efficient basis sets for the evaluation of accurate interaction-induced linear and non-linear electric properties in model hydrogen-bonded complexes.
Baranowska-Łaçzkowska, A., & Fernández, B.
Revisiting the carbonyl n → π∗ electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.
Ferro-Costas, D., Francisco, E., Pendás, Á. M., & Mosquera, R. A.
On the interaction between the imidazolium cation and aromatic amino acids. A computational study.
Rodríguez-Sanz, A. A., Cabaleiro-Lago, E. M., & Rodríguez-Otero, J.
NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullerene.
González-Veloso, I., Carrazana-García, J. A., Josa, D., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M.
Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes.
Calvelo, M., Vázquez, S., & García-Fandiño, R.
HCN elimination from vinyl cyanide: Product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway.
Vázquez, S. A., & Martínez-Núñez, E.
Fullerene recognition with molecular tweezers made up of efficient buckybowls: A dispersion-corrected DFT study.