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 *

200 related articles for article (PubMed ID: 27959528)

  • 1. Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods.
    Gao X; Bai S; Fazzi D; Niehaus T; Barbatti M; Thiel W
    J Chem Theory Comput; 2017 Feb; 13(2):515-524. PubMed ID: 27959528
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation.
    Franco de Carvalho F; Curchod BF; Penfold TJ; Tavernelli I
    J Chem Phys; 2014 Apr; 140(14):144103. PubMed ID: 24735284
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Incorporating spin-orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil.
    Duan JX; Zhou Y; Xie ZZ; Sun TL; Cao J
    Phys Chem Chem Phys; 2018 Jun; 20(22):15445-15454. PubMed ID: 29796548
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes.
    Dinkelbach F; Kleinschmidt M; Marian CM
    J Chem Theory Comput; 2017 Feb; 13(2):749-766. PubMed ID: 28045526
    [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-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations.
    Kotaru S; Pokhilko P; Krylov AI
    J Chem Phys; 2022 Dec; 157(22):224110. PubMed ID: 36546805
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.
    Li SL; Marenich AV; Xu X; Truhlar DG
    J Phys Chem Lett; 2014 Jan; 5(2):322-8. PubMed ID: 26270707
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation.
    Kühn M; Weigend F
    J Chem Phys; 2015 Jan; 142(3):034116. PubMed ID: 25612698
    [TBL] [Abstract][Full Text] [Related]  

  • 11. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives.
    Liao C; Kasper JM; Jenkins AJ; Yang P; Batista ER; Frisch MJ; Li X
    JACS Au; 2023 Feb; 3(2):358-367. PubMed ID: 36873704
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Determination of spin-orbit coupling contributions in the framework of density functional theory.
    Chiodo S; Russo N
    J Comput Chem; 2008 Apr; 29(6):912-20. PubMed ID: 17963223
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
    Kleinschmidt M; Tatchen J; Marian CM
    J Comput Chem; 2002 Jun; 23(8):824-33. PubMed ID: 12012359
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.
    Epifanovsky E; Klein K; Stopkowicz S; Gauss J; Krylov AI
    J Chem Phys; 2015 Aug; 143(6):064102. PubMed ID: 26277122
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation.
    Andreussi O; Knecht S; Marian CM; Kongsted J; Mennucci B
    J Chem Theory Comput; 2015 Feb; 11(2):655-66. PubMed ID: 26579601
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations.
    Neese F
    J Chem Phys; 2005 Jan; 122(3):34107. PubMed ID: 15740192
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system.
    Liang G; Liu X; Zhang X; Xu H; Yan B
    Spectrochim Acta A Mol Biomol Spectrosc; 2016 Mar; 156():9-14. PubMed ID: 26637984
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.
    Roemelt M
    J Chem Phys; 2015 Jul; 143(4):044112. PubMed ID: 26233112
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation.
    König C; Schlüter N; Neugebauer J
    J Chem Phys; 2013 Jan; 138(3):034104. PubMed ID: 23343265
    [TBL] [Abstract][Full Text] [Related]  

  • 20. On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function.
    Heil A; Kleinschmidt M; Marian CM
    J Chem Phys; 2018 Oct; 149(16):164106. PubMed ID: 30384728
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.