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Helal, Wissam (2023) Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines. The Journal of Physical Chemistry A, 127 (1) 131-141 doi:10.1021/acs.jpca.2c07192

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Reference TypeJournal (article/letter/editorial)
TitleDouble Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines
JournalThe Journal of Physical Chemistry A
AuthorsHelal, WissamAuthor
Year2023 (January 12)Volume127
Issue1
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c07192Search in ResearchGate
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Mindat Ref. ID15678028Long-form Identifiermindat:1:5:15678028:7
GUID0
Full ReferenceHelal, Wissam (2023) Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines. The Journal of Physical Chemistry A, 127 (1) 131-141 doi:10.1021/acs.jpca.2c07192
Plain TextHelal, Wissam (2023) Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines. The Journal of Physical Chemistry A, 127 (1) 131-141 doi:10.1021/acs.jpca.2c07192
In(2023, January) The Journal of Physical Chemistry A Vol. 127 (1) American Chemical Society (ACS)

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Helal, Wissam, Alkhatib, Qabas, Gharaibeh, Mohammed (2022) Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds?. Computational and Theoretical Chemistry, 1207. 113531pp. doi:10.1016/j.comptc.2021.113531
Alkhatib, Qabas, Helal, Wissam, Afaneh, Akef T. (2022) Assessment of time-dependent density functionals for the electronic excitation energies of organic dyes used in DSSCs. New Journal of Chemistry, 46 (16) 7682-7694 doi:10.1039/d2nj00210h
Sarkar, Arup, Gagliardi, Laura (2023) Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules. The Journal of Physical Chemistry A, 127 (44) 9389-9397 doi:10.1021/acs.jpca.3c05803
Helal, Wissam, Monari, Antonio, Evangelisti, Stefano, Leininger, Thierry (2009) Electronic Bistability in Linear Beryllium Chains. The Journal of Physical Chemistry A, 113 (17). 5240-5245 doi:10.1021/jp900663p
Goerigk, Lars, Moellmann, Jonas, Grimme, Stefan (2009) Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals. Physical Chemistry Chemical Physics, 11 (22). 4611pp. doi:10.1039/b902315a
Alkhatib, Qabas; Helal, Wissam; Marashdeh, Ali (2025) Correction: Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study. RSC Advances, 15 (33). doi:10.1039/d5ra90089a
Alkhatib, Qabas, Helal, Wissam, Marashdeh, Ali (2022) Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study. RSC Advances, 12 (3) 1704-1717 doi:10.1039/d1ra08795a
Fu, Mingxue, Wesolowski, Tomasz A. (2023) Excitation Energies of Embedded Chromophores from Frozen-Density Embedding Theory Using State-Specific Electron Densities of the Environment. The Journal of Physical Chemistry A, 127 (2) 535-545 doi:10.1021/acs.jpca.2c07747
Kshirsagar, Aseem Rajan, Poloni, Roberta (2023) Assessing the Role of the Kohn–Sham Density in the Calculation of the Low-Lying Bethe–Salpeter Excitation Energies. The Journal of Physical Chemistry A, 127 (11) 2618-2627 doi:10.1021/acs.jpca.2c07526
Santra, Golokesh, Calinsky, Rivka, Martin, Jan M. L. (2022) Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights. The Journal of Physical Chemistry A, 126 (32) 5492-5505 doi:10.1021/acs.jpca.2c03922
Li, Jiachen, Yu, Jincheng, Chen, Zehua, Yang, Weitao (2023) Linear Scaling Calculations of Excitation Energies with Active-Space Particle–Particle Random-Phase Approximation. The Journal of Physical Chemistry A, 127 (37) 7811-7822 doi:10.1021/acs.jpca.3c02834
 
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