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781 related items for PubMed ID: 26580534

  • 1. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.
    Xu X, Yang KR, Truhlar DG.
    J Chem Theory Comput; 2014 May 13; 10(5):2070-84. PubMed ID: 26580534
    [Abstract] [Full Text] [Related]

  • 2. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.
    Isegawa M, Truhlar DG.
    J Chem Phys; 2013 Apr 07; 138(13):134111. PubMed ID: 23574212
    [Abstract] [Full Text] [Related]

  • 3. Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.
    Huix-Rotllant M, Natarajan B, Ipatov A, Wawire CM, Deutsch T, Casida ME.
    Phys Chem Chem Phys; 2010 Oct 21; 12(39):12811-25. PubMed ID: 20820556
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  • 4. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.
    Li Z, Liu W.
    J Chem Theory Comput; 2016 Jun 14; 12(6):2517-27. PubMed ID: 27159167
    [Abstract] [Full Text] [Related]

  • 5. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
    Yang K, Peverati R, Truhlar DG, Valero R.
    J Chem Phys; 2011 Jul 28; 135(4):044118. PubMed ID: 21806101
    [Abstract] [Full Text] [Related]

  • 6. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.
    Li SL, Marenich AV, Xu X, Truhlar DG.
    J Phys Chem Lett; 2014 Jan 16; 5(2):322-8. PubMed ID: 26270707
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  • 8. General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.
    Bernard YA, Shao Y, Krylov AI.
    J Chem Phys; 2012 May 28; 136(20):204103. PubMed ID: 22667536
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  • 14. The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies.
    Wang F, Ziegler T.
    J Chem Phys; 2005 Feb 15; 122(7):074109. PubMed ID: 15743223
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  • 16. 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 01; 127(21):4743-4757. PubMed ID: 37196185
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  • 17. Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation.
    Bannwarth C, Yu JK, Hohenstein EG, Martínez TJ.
    J Chem Phys; 2020 Jul 14; 153(2):024110. PubMed ID: 32668944
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  • 18. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.
    Isegawa M, Peverati R, Truhlar DG.
    J Chem Phys; 2012 Dec 28; 137(24):244104. PubMed ID: 23277925
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  • 20. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S, Neese F.
    J Chem Phys; 2007 Oct 21; 127(15):154116. PubMed ID: 17949141
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