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 *

928 related articles for article (PubMed ID: 20113019)

  • 1. First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance.
    Send R; Furche F
    J Chem Phys; 2010 Jan; 132(4):044107. PubMed ID: 20113019
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
    Petrenko T; Kossmann S; Neese F
    J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules.
    Rappoport D; Furche F
    J Chem Phys; 2005 Feb; 122(6):064105. PubMed ID: 15740365
    [TBL] [Abstract][Full Text] [Related]  

  • 4. All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange.
    Hu C; Sugino O; Tateyama Y
    J Chem Phys; 2009 Sep; 131(11):114101. PubMed ID: 19778094
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.
    Chiba M; Tsuneda T; Hirao K
    J Chem Phys; 2006 Apr; 124(14):144106. PubMed ID: 16626179
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.
    Liu J; Liang W
    J Chem Phys; 2011 Jul; 135(1):014113. PubMed ID: 21744894
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings.
    Wang Z; Wu C; Liu W
    Acc Chem Res; 2021 Sep; 54(17):3288-3297. PubMed ID: 34448566
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping.
    Fischer SA; Habenicht BF; Madrid AB; Duncan WR; Prezhdo OV
    J Chem Phys; 2011 Jan; 134(2):024102. PubMed ID: 21241075
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Nonadiabatic couplings from time-dependent density functional theory: formulation in the Casida formalism and practical scheme within modified linear response.
    Hu C; Hirai H; Sugino O
    J Chem Phys; 2007 Aug; 127(6):064103. PubMed ID: 17705584
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation.
    Doltsinis NL; Kosov DS
    J Chem Phys; 2005 Apr; 122(14):144101. PubMed ID: 15847510
    [TBL] [Abstract][Full Text] [Related]  

  • 12. The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry.
    Wang F; Ziegler T; van Lenthe E; van Gisbergen S; Baerends EJ
    J Chem Phys; 2005 May; 122(20):204103. PubMed ID: 15945709
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
    Neese F; Schwabe T; Grimme S
    J Chem Phys; 2007 Mar; 126(12):124115. PubMed ID: 17411116
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Rydberg energies using excited state density functional theory.
    Cheng CL; Wu Q; Van Voorhis T
    J Chem Phys; 2008 Sep; 129(12):124112. PubMed ID: 19045011
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond.
    Tavernelli I; Curchod BF; Laktionov A; Rothlisberger U
    J Chem Phys; 2010 Nov; 133(19):194104. PubMed ID: 21090851
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory.
    Liu J; Liang WZ
    J Chem Phys; 2011 Jan; 134(4):044114. PubMed ID: 21280694
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio non-adiabatic molecular dynamics.
    Tapavicza E; Bellchambers GD; Vincent JC; Furche F
    Phys Chem Chem Phys; 2013 Nov; 15(42):18336-48. PubMed ID: 24068257
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions.
    Görling A; Hesselmann A; Jones M; Levy M
    J Chem Phys; 2008 Mar; 128(10):104104. PubMed ID: 18345874
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Adiabatic approximation of time-dependent density matrix functional response theory.
    Pernal K; Giesbertz K; Gritsenko O; Baerends EJ
    J Chem Phys; 2007 Dec; 127(21):214101. PubMed ID: 18067343
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
    J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 47.