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Issue Date
Title
Author(s)
Oct-2020
Theoretical Insights for Materials Properties of Cyclic Organic Nanorings
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
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
;
Ricci, Gaetano
;
Beljonne, David
;
Zysman-Colman, Eli
;
Olivier, Yoann
5-Apr-2022
Tackling an accurate description of molecular reactivity with double-hybrid density functionals
Brémond, Éric
;
Li, Hanwei
;
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
;
Adamo, Carlo
2021
Aprendizaje POGIL: implementación de herramientas para trabajo grupal síncrono
Navlani-García, Miriam
;
Montilla, Francisco
;
Salinas-Torres, David
;
Chaparro-Garnica, Jessica
;
Martínez-Sánchez, Beatriz
;
Flores-Lasluisa, Jhony Xavier
;
Ferrández-Gómez, Borja
;
Sancho-Garcia, Juan-Carlos
;
Medina Ruiz, Javier
27-Dec-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
;
Sancho-Garcia, Juan-Carlos
;
Joubert, Laurent
;
Adamo, Carlo
18-Jan-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
10-May-2021
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
Mishra, Shantanu
;
Yao, Xuelin
;
Chen, Qiang
;
Eimre, Kristjan
;
Gröning, Oliver
;
Ortiz-Cano, Ricardo
;
Di Giovannantonio, Marco
;
Sancho-Garcia, Juan-Carlos
;
Fernández-Rossier, Joaquín
;
Pignedoli, Carlo A.
;
Müllen, Klaus
;
Ruffieux, Pascal
;
Narita, Akimitsu
;
Fasel, Roman
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
;
Cazorla-Amorós, Diego
;
Morallon, Emilia
19-Jan-2022
Frustrated magnetic interactions in a cyclacene crystal
Ortiz-Cano, Ricardo
;
Sancho-Garcia, Juan-Carlos
;
Fernández-Rossier, Joaquín
2-Dec-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
;
Pérez-Jiménez, Ángel J.
;
Olivier, Yoann
;
Adamo, Carlo
Discover
Author
44
Sancho-Garcia, Juan-Carlos
19
Pérez-Jiménez, Ángel J.
16
Adamo, Carlo
16
Brémond, Éric
11
Olivier, Yoann
.
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Subject
5
TD-DFT
4
Density functional theory
3
Double-hybrid density functionals
3
OLEDs
2
Density functionals
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Date issued
6
2024
10
2023
11
2022
15
2021
7
2020
Document type
48
Article
1
Book chapter
Language
46
English
3
Spanish
Center, unit or service
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Universidad de Alicante. Departam...
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