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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Highlights on Anthocyanin Pigmentation and Copigmentation: A Matter of Flavonoid π-Stacking Complexation To Be Described by DFT-D von Di Meo, Florent, Sancho Garcia, Juan Carlos, Dangles, Olivier, Trouillas, Patrick

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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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π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods von Bayach, I., Sancho-García, J.C., Di Meo, F., Weber, J.-F.F., Trouillas, P.

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From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods von Pérez-Guardiola, A, Ortiz-Cano, R, Sandoval-Salinas, M E, Fernández-Rossier, J, Casanova, D, Pérez-Jiménez, A J, Sancho-García, J C

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π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods von Bayach, Imene, Sancho Garcia, J.C., Di Meo, Florent, Weber, Jff, Trouillas, Patrick

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Regio- and Stereocontrolled Synthesis of Oligostilbenoids: Theoretical Highlights at the Supramolecular Level von Velu, Saraswati S, Di Meo, Florent, Trouillas, Patrick, Sancho-Garcia, Juan-Carlos, Weber, Jean-Frédéric F

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Regio- and stereocontrolled synthesis of oligostilbenoids: Theoretical highlights at the supramolecular level von Velu, Saraswati S., Di Meo, Florent, Trouillas, Patrick, Sancho Garcia, J.C., Weber, Jff

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Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods von Reche-Tamayo, M., Pérez-Guardiola, A., Pérez-Jiménez, A.J., Sancho-García, J.C.

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A theoretical study of a strongly correlated linear H50 chain von Sancho-García, J.C.

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Extending the applicability of the PBE0-DH double-hybrid model to weak interactions von Sancho-García, J.C.

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Assessment of density-functional models for organic molecular semiconductors: The role of Hartree–Fock exchange in charge-transfer processes von Sancho-García, J.C.

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Extracting dimer structures from simulations of organic-based materials using QM/MM methods von Pérez-Jiménez, A.J., Sancho-García, J.C.

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A theoretical study of π-stacking tetracene derivatives as promising organic molecular semiconductors von Sancho-García, J.C., Pérez-Jiménez, A.J.

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Molecular Insights on Oligostilbenoid Biosynthesis von Bayach, I, Sancho, Garcia J.C, Di, Meo F, Nurhuda, M, Weber, J.F.F, Trouillas, P

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Theoretical approach to the conformational analysis of heteroaromatic dimers: 2-(2-Thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole von Sancho-García, J.C., Karpfen, A.

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A comparative study of modern and robust computational methods applied to π -complexes of moderate size: The case of the ethene/benzenium ion complex von Sancho-García, J.C.

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Assessment of the reliability of the Perdew–Burke–Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules von Sancho-Garcı́a, J.C, Brédas, J.L, Cornil, J

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Treatment of singlet–triplet splitting of a set of phenylene ethylenes organic molecules by TD-DFT von Sancho-García, J.C.

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