218 related articles for article (PubMed ID: 28641443)
1. Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs.
Alipour M; Karimi N
J Chem Phys; 2017 Jun; 146(23):234304. PubMed ID: 28641443
[TBL] [Abstract][Full Text] [Related]
2. Do any types of double-hybrid models render the correct order of excited state energies in inverted singlet-triplet emitters?
Alipour M; Izadkhast T
J Chem Phys; 2022 Feb; 156(6):064302. PubMed ID: 35168336
[TBL] [Abstract][Full Text] [Related]
3. Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence.
Sun H; Zhong C; Brédas JL
J Chem Theory Comput; 2015 Aug; 11(8):3851-8. PubMed ID: 26574466
[TBL] [Abstract][Full Text] [Related]
4. Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character.
Moral M; Muccioli L; Son WJ; Olivier Y; Sancho-García JC
J Chem Theory Comput; 2015 Jan; 11(1):168-77. PubMed ID: 26574215
[TBL] [Abstract][Full Text] [Related]
5. Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing.
Hall D; Sancho-García JC; Pershin A; Beljonne D; Zysman-Colman E; Olivier Y
J Phys Chem A; 2023 Jun; 127(21):4743-4757. PubMed ID: 37196185
[TBL] [Abstract][Full Text] [Related]
6. Assessing the Tamm-Dancoff approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals.
Casanova-Páez M; Goerigk L
J Chem Phys; 2020 Aug; 153(6):064106. PubMed ID: 35287444
[TBL] [Abstract][Full Text] [Related]
7. Prediction of Excited-State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach.
Hait D; Zhu T; McMahon DP; Van Voorhis T
J Chem Theory Comput; 2016 Jul; 12(7):3353-9. PubMed ID: 27267803
[TBL] [Abstract][Full Text] [Related]
8. Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds.
Di Meo F; Trouillas P; Adamo C; Sancho-García JC
J Chem Phys; 2013 Oct; 139(16):164104. PubMed ID: 24182001
[TBL] [Abstract][Full Text] [Related]
9. How well can parametrized and parameter-free double-hybrid approximations predict response properties of hydrogen-bonded systems? Dipole polarizabilities of water nanoclusters as a working model.
Alipour M
J Phys Chem A; 2013 May; 117(21):4506-13. PubMed ID: 23676119
[TBL] [Abstract][Full Text] [Related]
10. Toward highly efficient hyperfluorescence-based emitters through excited-states alignment using novel optimally tuned range-separated models.
Alipour M; Izadkhast T
Phys Chem Chem Phys; 2022 Oct; 24(38):23718-23736. PubMed ID: 36155689
[TBL] [Abstract][Full Text] [Related]
11. Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters.
Ivanova G; Bozova N; Petkov N; An C; Hu B; Mutovska M; Konstantinov K; Zagranyarski Y; Videva V; Yordanova A; Baumgarten M; Ivanova A
Chemistry; 2022 Mar; 28(16):e202104411. PubMed ID: 35107870
[TBL] [Abstract][Full Text] [Related]
12. Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
Brémond É; Ottochian A; Pérez-Jiménez ÁJ; Ciofini I; Scalmani G; Frisch MJ; Sancho-García JC; Adamo C
J Comput Chem; 2021 May; 42(14):970-981. PubMed ID: 33748983
[TBL] [Abstract][Full Text] [Related]
13. Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight.
Chen XK; Kim D; Brédas JL
Acc Chem Res; 2018 Sep; 51(9):2215-2224. PubMed ID: 30141908
[TBL] [Abstract][Full Text] [Related]
14. Finding the optimal exchange-correlation functional to describe the excited state properties of push-pull organic dyes designed for thermally activated delayed fluorescence.
Cardeynaels T; Paredis S; Deckers J; Brebels S; Vanderzande D; Maes W; Champagne B
Phys Chem Chem Phys; 2020 Jul; 22(28):16387-16399. PubMed ID: 32657285
[TBL] [Abstract][Full Text] [Related]
15. Diversity of copper(I) complexes showing thermally activated delayed fluorescence: basic photophysical analysis.
Czerwieniec R; Yersin H
Inorg Chem; 2015 May; 54(9):4322-7. PubMed ID: 25894718
[TBL] [Abstract][Full Text] [Related]
16. 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 ME; Brémond E; Pérez-Jiménez AJ; Adamo C; Sancho-García JC
J Chem Phys; 2023 Jan; 158(4):044105. PubMed ID: 36725511
[TBL] [Abstract][Full Text] [Related]
17. Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.
Sancho-García JC; Pérez-Jiménez ÁJ; Savarese M; Brémond É; Adamo C
J Comput Chem; 2017 Jun; 38(17):1509-1514. PubMed ID: 28394021
[TBL] [Abstract][Full Text] [Related]
18. Photophysics of thermally activated delayed fluorescence molecules.
Dias FB; Penfold TJ; Monkman AP
Methods Appl Fluoresc; 2017 Mar; 5(1):012001. PubMed ID: 28276340
[TBL] [Abstract][Full Text] [Related]
19. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
Goerigk L; Moellmann J; Grimme S
Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
[TBL] [Abstract][Full Text] [Related]
20. Double-hybrid density functional theory for excited electronic states of molecules.
Grimme S; Neese F
J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]