BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

485 related articles for article (PubMed ID: 21744894)

  • 1. 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]  

  • 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 approach for the excited-state Hessian in time-dependent density functional theory: formalism, implementation, and performance.
    Liu J; Liang W
    J Chem Phys; 2011 Nov; 135(18):184111. PubMed ID: 22088056
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
    Pascale F; Zicovich-Wilson CM; López Gejo F; Civalleri B; Orlando R; Dovesi R
    J Comput Chem; 2004 Apr; 25(6):888-97. PubMed ID: 15011261
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. 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]  

  • 10. Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories.
    Isborn CM; Li X
    J Chem Phys; 2008 Nov; 129(20):204107. PubMed ID: 19045852
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.
    Dreuw A; Head-Gordon M
    J Am Chem Soc; 2004 Mar; 126(12):4007-16. PubMed ID: 15038755
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory.
    Neugebauer J; Hess BA
    J Chem Phys; 2004 Jun; 120(24):11564-77. PubMed ID: 15268191
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Molecular properties of excited electronic state: formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics.
    Zeng Q; Liu J; Liang W
    J Chem Phys; 2014 May; 140(18):18A506. PubMed ID: 24832314
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density functional calculations of the vibronic structure of electronic absorption spectra.
    Dierksen M; Grimme S
    J Chem Phys; 2004 Feb; 120(8):3544-54. PubMed ID: 15268516
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals.
    Mester D; Kállay M
    J Chem Theory Comput; 2019 Mar; 15(3):1690-1704. PubMed ID: 30703327
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. 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]  

  • 19. Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.
    Liu J; Liang W
    J Chem Phys; 2013 Jan; 138(2):024101. PubMed ID: 23320662
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 25.