298 related articles for article (PubMed ID: 30209470)
1. The double exciton state of conjugated chromophores with strong diradical character: insights from TDDFT calculations.
Canola S; Casado J; Negri F
Phys Chem Chem Phys; 2018 Oct; 20(37):24227-24238. PubMed ID: 30209470
[TBL] [Abstract][Full Text] [Related]
2. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.
Herbert JM; Zhang X; Morrison AF; Liu J
Acc Chem Res; 2016 May; 49(5):931-41. PubMed ID: 27100899
[TBL] [Abstract][Full Text] [Related]
3. Quantum Chemical Investigation of Light-Activated Spin State Change in Pyrene Coupled to Oxoverdazyl Radical Center.
Sadhukhan T; Datta A; Datta SN
J Phys Chem A; 2015 Sep; 119(35):9414-24. PubMed ID: 26291476
[TBL] [Abstract][Full Text] [Related]
4. 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; 10(5):2070-84. PubMed ID: 26580534
[TBL] [Abstract][Full Text] [Related]
5. Signature of singlet open-shell character on the optically allowed singlet excitation energy and singlet-triplet energy gap.
Minami T; Ito S; Nakano M
J Phys Chem A; 2013 Mar; 117(9):2000-6. PubMed ID: 23391023
[TBL] [Abstract][Full Text] [Related]
6. Finite-Field Spin-Flip Configuration Interaction Calculation of the Second Hyperpolarizabilities of Singlet Diradical Systems.
Kishi R; Nakano M; Ohta S; Takebe A; Nate M; Takahashi H; Kubo T; Kamada K; Ohta K; Champagne B; Botek E
J Chem Theory Comput; 2007 Sep; 3(5):1699-707. PubMed ID: 26627616
[TBL] [Abstract][Full Text] [Related]
7. Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems.
Kishi R; Bonness S; Yoneda K; Takahashi H; Nakano M; Botek E; Champagne B; Kubo T; Kamada K; Ohta K; Tsuneda T
J Chem Phys; 2010 Mar; 132(9):094107. PubMed ID: 20210389
[TBL] [Abstract][Full Text] [Related]
8. Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory.
Orms N; Krylov AI
Phys Chem Chem Phys; 2018 May; 20(19):13127-13144. PubMed ID: 29376159
[TBL] [Abstract][Full Text] [Related]
9. Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.
Ibeji CU; Ghosh D
Phys Chem Chem Phys; 2015 Apr; 17(15):9849-56. PubMed ID: 25779893
[TBL] [Abstract][Full Text] [Related]
10. Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character.
Rinkevicius Z; Vahtras O; Agren H
J Chem Phys; 2010 Sep; 133(11):114104. PubMed ID: 20866123
[TBL] [Abstract][Full Text] [Related]
11. Relationship between orbital energy gaps and excitation energies for long-chain systems.
Tsuneda T; Singh RK; Nakata A
J Comput Chem; 2016 Jun; 37(16):1451-62. PubMed ID: 27010365
[TBL] [Abstract][Full Text] [Related]
12. 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; 138(13):134111. PubMed ID: 23574212
[TBL] [Abstract][Full Text] [Related]
13. Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments.
Muhammad S; Ito S; Nakano M; Kishi R; Yoneda K; Kitagawa Y; Shkir M; Irfan A; Chaudhry AR; AlFaify S; Kalam A; Al-Sehemi AG
Phys Chem Chem Phys; 2015 Feb; 17(8):5805-16. PubMed ID: 25628262
[TBL] [Abstract][Full Text] [Related]
14. Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character.
Nakano M; Kishi R; Nitta T; Kubo T; Nakasuji K; Kamada K; Ohta K; Champagne B; Botek E; Yamaguchi K
J Phys Chem A; 2005 Feb; 109(5):885-91. PubMed ID: 16838960
[TBL] [Abstract][Full Text] [Related]
15. Onset of diradical character in small nanosized graphene patches.
Wang J; Zubarev DY; Philpott MR; Vukovic S; Lester WA; Cui T; Kawazoe Y
Phys Chem Chem Phys; 2010 Sep; 12(33):9839-44. PubMed ID: 20532344
[TBL] [Abstract][Full Text] [Related]
16. On low-lying excited states of extended nanographenes.
Tsuneda T; Singh RK; Nakata A
J Comput Chem; 2017 Sep; 38(23):2020-2029. PubMed ID: 28580696
[TBL] [Abstract][Full Text] [Related]
17. 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; 12(39):12811-25. PubMed ID: 20820556
[TBL] [Abstract][Full Text] [Related]
18. Approximate Spin-Projected Density-Based Romberg Differentiation Procedure to Evaluate the Second-Hyperpolarizability of p-Quinodimethane and Twisted Ethylene and Their Diradical Character Dependence.
de Wergifosse M
J Phys Chem A; 2016 May; 120(17):2727-36. PubMed ID: 27064516
[TBL] [Abstract][Full Text] [Related]
19. Model calculations for the prediction of the diradical character of physisorbed molecules:
Tada K; Kawakami T; Hinuma Y
Phys Chem Chem Phys; 2023 Nov; 25(43):29424-29436. PubMed ID: 37795574
[TBL] [Abstract][Full Text] [Related]
20. Potential Use of Squarates and Croconates as Singlet Fission Sensitizers.
López-Carballeira D; Casanova D; Ruipérez F
Chemphyschem; 2018 Sep; 19(17):2224-2233. PubMed ID: 29790641
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]