Publications

2016

Ab initio investigation of the H2O2 + F elementary reaction

Bahri, H. Bahri, M. Fernandez-Ramos, A.

2016

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.

2015

An automated method to find transition states using chemical dynamics simulations

E. Martínez-Núñez

2015

An automated transition state search using classical trajectories initialized at multiple minima

Emilio Martínez-Núñez

2015

The infrared spectrum of the Ne–C2D2 complex

Moazzen-Ahmadi, McKellar, Fernández, B., & Farrelly, D.

2015

The infrared spectrum of the He–C2D2 complex

Moazzen-Ahmadi, McKellar, Fernández, B., & Farrelly, D.

2015

Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.

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

2015

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.

2015

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.

2015

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.

2015

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.

2015

Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes.

Calvelo, M., Vázquez, S., & García-Fandiño, R.

2015

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.

2015

Fullerene recognition with molecular tweezers made up of efficient buckybowls: A dispersion-corrected DFT study.

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

2015

DFT and Kinetic Monte Carlo Study of TMS-Substituted Ruthenium Vinyl Carbenes: Key Intermediates for Stereoselective Cyclizations.

Cambeiro, F., Martĺnez-Núñez, E., Varela, J. A., & Saá, C.

2015

Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities.

Baranowska-Łączkowska, A., Fernández, B., Rizzo, A., & Pawłowski, F.

2015

When valence bond wave functions are analyzed through QTAIM: Conceptual incompatibilities in H2.

Ferro-Costas, D., & Mosquera, R. A.

2015

Theoretical Study of the Pyridine-Helium van der Waals Complexes.

Cybulski, H., Henriksen, C., & Fernández, B.

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