These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

338 related articles for article (PubMed ID: 22260564)

  • 1. Theoretical and numerical assessments of spin-flip time-dependent density functional theory.
    Li Z; Liu W
    J Chem Phys; 2012 Jan; 136(2):024107. PubMed ID: 22260564
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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; 12(6):2517-27. PubMed ID: 27159167
    [TBL] [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; 12(39):12811-25. PubMed ID: 20820556
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.
    Li Z; Liu W
    J Chem Phys; 2011 Nov; 135(19):194106. PubMed ID: 22112065
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.
    Li Z; Liu W
    J Chem Phys; 2010 Aug; 133(6):064106. PubMed ID: 20707560
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.
    Li Z; Liu W; Zhang Y; Suo B
    J Chem Phys; 2011 Apr; 134(13):134101. PubMed ID: 21476737
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.
    Li Z; Liu W
    J Chem Theory Comput; 2016 Jan; 12(1):238-60. PubMed ID: 26672389
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 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. 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; 136(20):204103. PubMed ID: 22667536
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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; 135(4):044118. PubMed ID: 21806101
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.
    Ziegler T; Krykunov M
    J Chem Phys; 2010 Aug; 133(7):074104. PubMed ID: 20726632
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment.
    Xie RH; Bryant GW; Sun G; Nicklaus MC; Heringer D; Frauenheim T; Manaa MR; Smith VH; Araki Y; Ito O
    J Chem Phys; 2004 Mar; 120(11):5133-47. PubMed ID: 15267383
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
    Holland JP; Green JC
    J Comput Chem; 2010 Apr; 31(5):1008-14. PubMed ID: 19777596
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
    Zwijnenburg MA; Sousa C; Sokol AA; Bromley ST
    J Chem Phys; 2008 Jul; 129(1):014706. PubMed ID: 18624495
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Relativistic time-dependent density functional theories.
    Liu W; Xiao Y
    Chem Soc Rev; 2018 Jun; 47(12):4481-4509. PubMed ID: 29808872
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
    J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?
    Izmaylov AF; Scuseria GE
    J Chem Phys; 2008 Jul; 129(3):034101. PubMed ID: 18647010
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 17.