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 *

126 related articles for article (PubMed ID: 32872879)

  • 1. Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles.
    Giannone G; Della Sala F
    J Chem Phys; 2020 Aug; 153(8):084110. PubMed ID: 32872879
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules.
    Zhou Z; Della Sala F; Parker SM
    J Phys Chem Lett; 2023 Feb; 14(7):1968-1976. PubMed ID: 36787711
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.
    Cao Y; Hughes T; Giesen D; Halls MD; Goldberg A; Vadicherla TR; Sastry M; Patel B; Sherman W; Weisman AL; Friesner RA
    J Comput Chem; 2016 Jun; 37(16):1425-41. PubMed ID: 27013141
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. 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]  

  • 7. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).
    Grimme S; Bannwarth C
    J Chem Phys; 2016 Aug; 145(5):054103. PubMed ID: 27497535
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. 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]  

  • 10. Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory.
    Han R; Mattiat J; Luber S
    Nat Commun; 2023 Jan; 14(1):106. PubMed ID: 36609507
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition.
    Hu W; Liu J; Li Y; Ding Z; Yang C; Yang J
    J Chem Theory Comput; 2020 Feb; 16(2):964-973. PubMed ID: 31899646
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition.
    Hellmann L; Tölle J; Niemeyer N; Neugebauer J
    J Chem Theory Comput; 2022 May; 18(5):2959-2974. PubMed ID: 35446029
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Excitons in two-dimensional atomic layer materials from time-dependent density functional theory: mono-layer and bi-layer hexagonal boron nitride and transition-metal dichalcogenides.
    Suzuki Y; Watanabe K
    Phys Chem Chem Phys; 2020 Feb; 22(5):2908-2916. PubMed ID: 31950126
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles.
    Lim J; Kang S; Kim J; Kim WY; Ryu S
    Sci Rep; 2017 Nov; 7(1):15775. PubMed ID: 29150649
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Optical response of silver clusters and their hollow shells from linear-response TDDFT.
    Koval P; Marchesin F; Foerster D; Sánchez-Portal D
    J Phys Condens Matter; 2016 Jun; 28(21):214001. PubMed ID: 27147701
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.
    Heßelmann A
    J Chem Theory Comput; 2015 Apr; 11(4):1607-20. PubMed ID: 26574370
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation.
    Rocca D; Vörös M; Gali A; Galli G
    J Chem Theory Comput; 2014 Aug; 10(8):3290-8. PubMed ID: 26588298
    [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. Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory.
    Medves M; Fronzoni G; Stener M
    J Comput Chem; 2022 Oct; 43(28):1923-1935. PubMed ID: 36069663
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.