Publications

2018

Reply to the “Comment on «methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature»” by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo,: Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A

Siebrand, Smedarchina, Ferro-Costas, Martínez-Núñez, & Fernández-Ramos.

2018

A trajectory-based method to explore reaction mechanisms

Vázquez, S. A., Otero, X. L., & Martinez-Nunez, E.

2018

Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles

Baranowska-Łączkowska, A., Kozak, M., Łączkowski, K. Z., & Fernández, B.

2018

Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides

Vidal-Vidal, Á., Cabaleiro-Lago, E. M., Silva López, C., & Faza, O. N.

2018

Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment

Espinosa-Garcia, J., Martinez-Nuñez, E., & Rangel, C.

2018

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules.

Ferro-Costas, D., Cordeiro, M. N. D. S., Truhlar, D. G., & Fernández-Ramos, A.

2018

Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra.

Fernández, B., Rodríguez, R., Rizzo, A., Quiñoá, E., Riguera, R., & Freire, F.

2018

On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems

Cabaleiro-Lago, E. M., & Rodríguez-Otero, J.

2018

New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution.

Baranowska-ŁAczkowska, A., Łaczkowski, K. Z., Henriksen, C., & Fernández, B.

2018

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.

Gao, L. G., Zheng, J., Fernández-Ramos, A., Truhlar, D. G., & Xu, X.

2018

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.

Ferro-Costas, D., Martínez-Núñez, E., Rodríguez-Otero, J., Cabaleiro-Lago, E., Estévez, C. M., Fernández, B., Fernández-Ramos, A., & Vázquez, S. A.

2018

Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes.

González-Veloso, Cabaleiro-Lago, & Rodríguez-Otero.

2018

Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs.

Smedarchina, Z., Siebrand, W., & Fernández-Ramos, A.

2018

Dissecting the concave–convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.

Cabaleiro-Lago, E. M., Fernández, B., & Rodríguez-Otero, J.

2018

Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops.

González-Veloso, I., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M.

2018

Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets.

Baranowska-Łaczkowska, A., & Fernández, B.

2018

Ab initio study of the CO-N2 complex: A new highly accurate intermolecular potential energy surface and rovibrational spectrum.

Cybulski, H., Henriksen, C., Dawes, R., Wang, X.-G., Bora, N., Avila, G., Carrington, T., & Fernández, B.

2017

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

Spezia, R., Martínez-Nuñez, E., Vazquez, S., & Hase, W. L.

2017

σ-σ, σ-π, and π-π Stacking Interactions between Six-Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands.

Cabaleiro-Lago, E. M., & Rodríguez-Otero, J.

2017

Theoretical evaluation of NMR shifts in polycyclic aromatic hydrocarbons.

Baranowska-Łączkowska, A., Łączkowski, K. Z., Fernández, B., Vilas-Varela, M., & Collazos, S.

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