Items
| Acceso | Vista previa | Fecha de publicación | Título | Autor/es |
 |  | 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 |
|  | 20-ene-2022 | Stability of the Polyynic Form of C18, C22, C26, and C30 Nanorings: A Challenge Tackled by Range-Separated Double-Hybrid Density Functionals | Brémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo, et al |
|  | 19-ene-2022 | Frustrated magnetic interactions in a cyclacene crystal | Ortiz-Cano, Ricardo; Sancho-Garcia, Juan-Carlos; Fernández-Rossier, Joaquín |
|  | 18-ene-2022 | Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT | Sancho-Garcia, Juan-Carlos; San-Fabián, Emilio |
|  | 27-dic-2021 | Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations | Brémond, Éric; Tognetti, Vincent; Chermette, Henry, et al |
|  | 2-dic-2021 | Violation of Hund's Rule in Molecules: Predicting the Excited-State Energy Inversion by TD-DFT with Double-Hybrid Methods | Sancho-Garcia, Juan-Carlos; Brémond, Éric; Ricci, Gaetano, et al |
|  | 15-mar-2021 | Química Computacional al servicio de la innovación y el desarrollo sostenible: Investigando nuevos mecanismos de emisión de luz con aplicaciones en OLEDs | Sanz-Rodrigo, Javier; Sancho-Garcia, Juan-Carlos |
|  | 1-oct-2021 | peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical Character | Omist, Alicia; Ricci, Gaetano; Derradji, Amel, et al |
|  | 1-sep-2021 | Probability distribution for heat exchange in plastic deformation | Dednam, Wynand; Caturla, Maria J.; Botha, André Erasmus, et al |
|  | 29-jul-2021 | Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons | Li, Hanwei; Brémond, Éric; Sancho-Garcia, Juan-Carlos, et al |
|  | 16-jul-2021 | Near-Infrared Lasing in Four-Zigzag Edged Nanographenes by 1D versus 2D Electronic π-Conjugation | Muñoz-Mármol, Rafael; Gordillo Gámez, Fernando; Bonal, Víctor, et al |
|  | 10-may-2021 | Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery | Mishra, Shantanu; Yao, Xuelin; Chen, Qiang, et al |
 |  | 6-abr-2021 | Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach | Li, Hanwei; Tirri, Bernardino; Brémond, Éric, et al |
|  | 30-may-2021 | Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals | Brémond, Éric; Ottochian, Alistar; Pérez-Jiménez, Ángel J., et al |
|  | 22-mar-2021 | Dynamic Covalent Properties of a Novel Indolo[3,2‐b]carbazole Diradical | Badía-Domínguez, Irene; Peña‐Álvarez, Miriam; Wang, Deliang, et al |
|  | 17-mar-2021 | Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods | Ricci, Gaetano; San-Fabián, Emilio; Olivier, Yoann, et al |
|  | 22-ene-2021 | Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study | Ferrer Casanova, Juan; Simó Cabrera, Lorena; San-Fabián, Emilio |
|  | 5-ene-2021 | Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting | Sanz-Rodrigo, Javier; Ricci, Gaetano; Olivier, Yoann, et al |
|  | oct-2020 | Theoretical Insights for Materials Properties of Cyclic Organic Nanorings | Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos |
|  | 26-jun-2020 | Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter | Brémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos, et al |
