Items
| Acceso | Vista previa | Fecha de publicación | Título | Autor/es |
 |  | 15-feb-2024 | Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem | Li, Hanwei; Brémond, Éric; Sancho-Garcia, Juan-Carlos, et al |
 |  | 11-ene-2024 | Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional | Rodríguez-Mayorga, Mauricio; Besalú-Sala, Pau; Pérez-Jiménez, Ángel J., et al |
 |  | 15-dic-2023 | SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional | Brémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos, et al |
|  | 27-nov-2023 | Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States | Pu, Yong-Jin; Valverde, Danillo; Sancho-Garcia, Juan-Carlos, et al |
|  | 9-oct-2023 | Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets | Brémond, Éric; Rodríguez-Mayorga, Mauricio; Pérez-Jiménez, Ángel J., et al |
|  | 11-sep-2023 | RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties | Besalú-Sala, Pau; Bruneval, Fabien; Pérez-Jiménez, Ángel J., et al |
|  | 14-jul-2023 | Correlation vs. exchange competition drive the singlet-triplet excited-state inversion in non-alternant hydrocarbons | Sandoval-Salinas, María Eugenia; Ricci, Gaetano; Pérez-Jiménez, Ángel J., et al |
|  | 14-jul-2023 | Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials | Olivier, Yoann; Sancho-Garcia, Juan-Carlos |
|  | 17-may-2023 | Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing | Hall, David; Sancho-Garcia, Juan-Carlos; Pershin, Anton, et al |
|  | 6-abr-2023 | Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states | Sandoval-Salinas, María Eugenia; Bernabeu-Cabañero, Raúl; Pérez-Jiménez, Ángel J., et al |
|  | 11-mar-2023 | Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and Cyclacenes | Dai, Yasi; Sancho-Garcia, Juan-Carlos; Negri, Fabrizia |
|  | 23-ene-2023 | Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions | Sandoval-Salinas, María Eugenia; Brémond, Éric; Pérez-Jiménez, Ángel J., et al |
|  | 28-oct-2022 | Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations | Sancho-Garcia, Juan-Carlos; Brémond, Éric; Pérez-Jiménez, Ángel J., et al |
|  | 11-sep-2022 | The role of technology as driving force of the social change | Sancho-Garcia, Juan-Carlos; Ivorra Alemañy, Adrián |
|  | 28-jul-2022 | Establishing design strategies for emissive materials with inverted singlet-triplet energy gap (INVEST): A computational perspective on how symmetry rules the interplay between triplet harvesting and light emission | Ricci, Gaetano; Sancho-Garcia, Juan-Carlos; Olivier, Yoann |
|  | 5-jul-2022 | Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key! | Hall, David; Sancho-Garcia, Juan-Carlos; Pershin, Anton, et al |
|  | 23-jun-2022 | Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position | Badía-Domínguez, Irene; Canola, Sofia; Hernández Jolín, Víctor, et al |
|  | 19-abr-2022 | Double Hybrids and Noncovalent Interactions: How Far Can We Go? | Brémond, Éric; Li, Hanwei; Sancho-Garcia, Juan-Carlos, et al |
|  | 5-abr-2022 | Tackling an accurate description of molecular reactivity with double-hybrid density functionals | Brémond, Éric; Li, Hanwei; Pérez-Jiménez, Ángel J., et al |
|  | 14-feb-2022 | On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers. An experimental and computational approach | Martínez-Sánchez, Beatriz; Quílez-Bermejo, Javier; San-Fabián, Emilio, et al |
