Publications

2017

Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate.

Wilhelm, M. J., Martínez-Núñez, E., González-Vázquez, J., Vázquez, S. A., Smith, J. M., & Dai, H.-L.

2017

GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces.

Rodríguez-Fernández, R., Pereira, F. B., Marques, J. M. C., Martínez-Núñez, E., & Vázquez, S. A.

2017

Fluorescence quenching of the: N -methylquinolinium cation by pairs of water or alcohol molecules.

Rodríguez-Prieto, F., Corbelle, C. C., Fernández, B., Pedro, J. A., Ríos Rodríguez, M. C., & Mosquera, M.

2017

Effect of the Metal Ion on the Enantioselectivity and Linkage Isomerization of Thiosemicarbazone Helicates.

Romero, M. J., Suárez, V., Fernández-Fariña, S., Maneiro, M., Martínez-Núñez, E., Zaragoza, G., González-Noya, A. M., & Pedrido, R.

2017

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods.

Simón-Carballido, L., Bao, J. L., Alves, T. V., Meana-Pañeda, R., Truhlar, D. G., & Fernández-Ramos, A.

2017

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.

Varela, J.A. Vázquez, S.A. Martínez-Núñez, E.

2017

A theoretical study of complexes formed between cations and curved aromatic systems: Electrostatics does not always control cation-π interaction.

Carrazana-García, J. A., Cabaleiro-Lago, E. M., & Rodríguez-Otero, J.

2017

A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics.

Cabaleiro-Lago, Rodríguez-Otero, & Carrazana-García.

2016

Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp.

Łączkowski, K. Z., Motylewska, K., Baranowska-ŁĄczkowska, A., Biernasiuk, A., Misiura, K., Malm, A., & Fernández, B.

2016

Synthesis and reactivity of thiosemicarbazone palladacycles. Crystal structure analysis and theoretical calculations.

Martínez, J., Cabaleiro-Lago, E. M., Ortigueira, J. M., Pereira, M. T., Frieiro, P., Lucio, F., & Vila, J. M.

2016

Relevance of weak intermolecular forces on the supramolecular structure of free or DMSO solvated 5-(4-X-benzylidene)rhodanines (X = F, Cl, Br, I).

Casas, J. S., Castaño, M. V., Couce, M. D., Sánchez, A., Sordo, J., Torres, M. D., Vázquez, S. A., & Vázquez-López, E. M.

2016

Photodissociation of acryloyl chloride at 193 nm: Interpretation of the product energy distributions, and new elimination pathways.

Pérez-Soto, R., Vázquez, S. A., & Martínez-Núñez, E.

2016

On the gas phase fragmentation of protonated uracil: A statistical perspective.

Rossich Molina, E., Salpin, J.-Y., Spezia, R., & Martínez-Núñez, E.

2016

New basis set for the prediction of the specific rotation in flexible biological molecules.

Baranowska-Łaczkowska, A., Łaczkowski, K. Z., Henriksen, C., Fernández, B., Kozak, M., & Zielińska, S.

2016

Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.

Siebrand, W., Smedarchina, Z., Martínez-Núñez, E., & Fernández-Ramos, A.

2016

Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction.

Simón-Carballido, L., Alves, T. V., Dybala-Defratyka, A., & Fernández-Ramos, A.

2016

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.

2016

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.

2016

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.

2016

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.

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