Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods von Ricci, G., San‐Fabián, E., Olivier, Y., Sancho‐García, J. C.

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Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states von Sandoval-Salinas, M. E, Bernabeu-Cabañero, R, Pérez-Jiménez, A. J, San-Fabián, E, Sancho-García, J. C

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Electron enrichment of zigzag edges in armchair–oriented graphene nano–ribbons increases their stability and induces pinning of the Fermi level von Louis, E., San-Fabián, E., Chiappe, G., Vergés, J.A.

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peri -Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character von Omist, A., Ricci, G., Derradji, A., Pérez-Jiménez, A. J., San-Fabián, E., Olivier, Y., Sancho-García, J. C.

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Improvements in DFT Calculations of Spin–Spin Coupling Constants von Fabián, J. San, García de la Vega, J. M, San Fabián, E

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Can model Hamiltonians describe the electron-electron interaction in π-conjugated systems?: PAH and graphene von Chiappe, G, Louis, E, San-Fabián, E, Vergés, J A

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One step-synthesis of highly dispersed iron species into silica for propylene epoxidation with dioxygen von García-Aguilar, J., Miguel-García, I., Juan-Juan, J., Such-Basáñez, I., San Fabián, E., Cazorla-Amorós, D., Berenguer-Murcia, Á.

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On the existence of a spin-polarized state in the n-periacene molecules von Moscardó, F., San-Fabián, E.

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Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic Nanorings von Moral, M, Pérez-Guardiola, A, San-Fabián, E, Pérez-Jiménez, A. J, Sancho-García, J. C

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The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers von Pérez-Guardiola, A, Sandoval-Salinas, M. E, Casanova, D, San-Fabián, E, Pérez-Jiménez, A. J, Sancho-García, J. C

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Magnetism in hydro- and dehydrogenated benzene von Vergés, J. A., San-Fabián, E., Pastor-Abia, L., Chiappe, G., Louis, E.

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Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts von García, Y., San-fabián, E., Louis, E., Vergés, J. A.

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DFT calculations of correlation energies for excited electronic states using MCSCF wave functions von San-Fabián, E., Pastor-Abia, L.

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Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules von Chiappe, G., Louis, E., Guijarro, A., San-Fabián, E., Vergés, J. A.

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On the actual nature of the anti-ferromagnetism shown by unrestricted calculations on conjugated hydrocarbon rings von San-Fabián, E., Moscardó, F.

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PPP Hamiltonian for polar polycyclic aromatic hydrocarbons von San-Fabián, E., Guijarro, A., Vergés, J. A., Chiappe, G., Louis, E.

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Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character von Omist, A, Ricci, G, Derradji, A, Pérez-Jiménez, A. J, San-Fabián, E, Olivier, Y, Sancho-García, J. C

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Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy von San-Fabián Maroto, Emilio, Sancho-García, Juan-Carlos

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First-principles phase-coherent transport in metallic nanotubes with realistic contacts von Palacios, J J, Pérez-Jiménez, A J, Louis, E, SanFabián, E, Vergés, J A

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An ab initio approach to electrical transport in molecular devices von Palacios, J J, Louis, E, Pérez-Jiménez, A J, Fabián, E San, Vergés, J A

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