Items
| Acceso | Vista previa | Fecha de publicación | Título | Autor/es |
 |  | 15-oct-2018 | Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads | Vergés Brotons, José Antonio; Chiappe, Guillermo; San-Fabián, Emilio, et al |
 |  | 28-sep-2018 | Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead | Olivier, Yoann; Sancho-Garcia, Juan-Carlos; Muccioli, Luca, et al |
|  | 7-sep-2018 | Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes | Wong, Michael Y.; Krotkus, Simonas; Copley, Graeme, et al |
|  | 20-jun-2018 | Range-Separated Double-Hybrid Functional from Nonempirical Constraints | Brémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al |
|  | 25-jul-2018 | Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models | Pérez-Jiménez, Ángel J.; Brémond, Éric; Adamo, Carlo, et al |
 |  | 15-jun-2018 | N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence | Graham, Christina; Moral, Mónica; Muccioli, Luca, et al |
|  | 8-feb-2018 | The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers | Pérez-Guardiola, Andrés; Sandoval-Salinas, María Eugenia; Casanova, David, et al |
|  | abr-2018 | Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods | Reche Tamayo, Manuel; Pérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J., et al |
|  | 21-nov-2017 | Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular Semiconductors | Moral, Mónica; Garzón-Ruiz, Andrés; Castro, Miguel, et al |
|  | 27-dic-2017 | Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence | Olivier, Yoann; Yurash, Brett; Muccioli, Luca, et al |
|  | 7-ene-2018 | Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes | Calbo, Joaquín; Sancho-Garcia, Juan-Carlos; Ortí Guillén, Enrique, et al |
|  | 4-oct-2017 | Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases | Brémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al |
|  | 30-may-2017 | Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions | Pérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos |
|  | 5-ago-2017 | DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes | Calbo, Joaquín; Sancho-Garcia, Juan-Carlos; Ortí Guillén, Enrique, et al |
|  | jul-2017 | The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use | Hernández-Verdugo, Elisa; Sancho-Garcia, Juan-Carlos; San-Fabián, Emilio |
|  | 2017 | Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships | Olivier, Yoann; Moral, Mónica; Muccioli, Luca, et al |
|  | 1-jun-2017 | Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials? | Louis, Enrique; San-Fabián, Emilio; Díaz-García, María A., et al |
|  | 7-jun-2017 | Partnering dispersion corrections with modern parameter-free double-hybrid density functionals | Sancho-Garcia, Juan-Carlos; Brémond, Éric; Savarese, Marika, et al |
|  | 19-ene-2017 | Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors | Moral, Mónica; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos |
|  | 30-jun-2017 | Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals | Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Savarese, Marika, et al |
