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Title
Author(s)
1-Jul-2020
Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method
Tirri, Bernardino
;
Ciofini, Ilaria
;
Sancho-Garcia, Juan-Carlos
;
Adamo, Carlo
;
Brémond, Éric
10-Apr-2020
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
Salvitti, Giovanna
;
Negri, Fabrizia
;
Pérez-Jiménez, Ángel J.
;
San-Fabián, Emilio
;
Casanova, David
;
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
;
Pérez-Jiménez, Ángel J.
;
San-Fabián, Emilio
;
Olivier, Yoann
;
Sancho-Garcia, Juan-Carlos
6-Apr-2021
Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach
Li, Hanwei
;
Tirri, Bernardino
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
;
Adamo, Carlo
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
;
Villalvilla, José M.
;
Boj, Pedro G.
;
Quintana, José A.
;
Ross, Aaron M.
;
Paternò, Giuseppe M.
;
Scotognella, Francesco
;
Lanzani, Guglielmo
;
Derradji, Amel
;
Sancho-Garcia, Juan-Carlos
;
Gu, Yanwei
;
Wu, Jishan
;
Casado, Juan
;
Díaz-García, María A.
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
;
Adamo, Carlo
11-Sep-2022
The role of technology as driving force of the social change
Sancho-Garcia, Juan-Carlos
;
Ivorra Alemañy, Adrián
23-Jun-2022
Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position
Badía-Domínguez, Irene
;
Canola, Sofia
;
Hernández Jolín, Víctor
;
López Navarrete, Juan T.
;
Sancho-Garcia, Juan-Carlos
;
Negri, Fabrizia
;
Ruiz Delgado, M. Carmen
20-Jan-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
;
Sancho-Garcia, Juan-Carlos
14-Jul-2023
Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials
Olivier, Yoann
;
Sancho-Garcia, Juan-Carlos
Discover
Author
43
Sancho-Garcia, Juan-Carlos
19
Pérez-Jiménez, Ángel J.
16
Adamo, Carlo
16
Brémond, Éric
11
Olivier, Yoann
.
Author -
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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
5
2024
10
2023
11
2022
15
2021
7
2020
Document type
47
Article
1
Book chapter
Language
45
English
3
Spanish
Center, unit or service
48
Universidad de Alicante. Departam...
7
Universidad de Alicante. Institut...
5
Universidad de Alicante. Departam...
2
Universidad de Alicante. Departam...
1
Universidad de Alicante. Departam...
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