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 *

154 related articles for article (PubMed ID: 37610300)

  • 1. koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals.
    Linscott EB; Colonna N; De Gennaro R; Nguyen NL; Borghi G; Ferretti A; Dabo I; Marzari N
    J Chem Theory Comput; 2023 Oct; 19(20):7097-7111. PubMed ID: 37610300
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Testing Koopmans spectral functionals on the analytically solvable Hooke's atom.
    Schubert Y; Marzari N; Linscott E
    J Chem Phys; 2023 Apr; 158(14):144113. PubMed ID: 37061501
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set.
    Colonna N; Nguyen NL; Ferretti A; Marzari N
    J Chem Theory Comput; 2019 Mar; 15(3):1905-1914. PubMed ID: 30640457
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Koopmans Spectral Functionals in Periodic Boundary Conditions.
    Colonna N; De Gennaro R; Linscott E; Marzari N
    J Chem Theory Comput; 2022 Sep; 18(9):5435-5448. PubMed ID: 35924825
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals.
    Dabo I; Ferretti A; Marzari N
    Top Curr Chem; 2014; 347():193-233. PubMed ID: 24531751
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Screening in Orbital-Density-Dependent Functionals.
    Colonna N; Nguyen NL; Ferretti A; Marzari N
    J Chem Theory Comput; 2018 May; 14(5):2549-2557. PubMed ID: 29494151
    [TBL] [Abstract][Full Text] [Related]  

  • 7. First-principles photoemission spectroscopy and orbital tomography in molecules from koopmans-compliant functionals.
    Nguyen NL; Borghi G; Ferretti A; Dabo I; Marzari N
    Phys Rev Lett; 2015 Apr; 114(16):166405. PubMed ID: 25955063
    [TBL] [Abstract][Full Text] [Related]  

  • 8. First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals.
    Nguyen NL; Borghi G; Ferretti A; Marzari N
    J Chem Theory Comput; 2016 Aug; 12(8):3948-58. PubMed ID: 27267665
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals.
    Hirao K; Bae HS; Song JW; Chan B
    J Phys Chem A; 2021 Apr; 125(16):3489-3502. PubMed ID: 33874719
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Koopmans' springs to life.
    Salzner U; Baer R
    J Chem Phys; 2009 Dec; 131(23):231101. PubMed ID: 20025305
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Simple DFT Scheme for Estimating Negative Electron Affinities.
    Vibert CP; Tozer DJ
    J Chem Theory Comput; 2019 Jan; 15(1):241-248. PubMed ID: 30495952
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functional.
    Hirao K; Bae HS; Song JW; Chan B
    J Phys Condens Matter; 2022 Mar; 34(19):. PubMed ID: 35158348
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.
    Vargas R; Garza J; Cedillo A
    J Phys Chem A; 2005 Oct; 109(39):8880-92. PubMed ID: 16834292
    [TBL] [Abstract][Full Text] [Related]  

  • 14. One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions.
    Yang J; Falletta S; Pasquarello A
    J Phys Chem Lett; 2022 Apr; 13(13):3066-3071. PubMed ID: 35352960
    [TBL] [Abstract][Full Text] [Related]  

  • 15. On Koopmans' theorem in density functional theory.
    Tsuneda T; Song JW; Suzuki S; Hirao K
    J Chem Phys; 2010 Nov; 133(17):174101. PubMed ID: 21054000
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Curvature and Frontier Orbital Energies in Density Functional Theory.
    Stein T; Autschbach J; Govind N; Kronik L; Baer R
    J Phys Chem Lett; 2012 Dec; 3(24):3740-4. PubMed ID: 26291104
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals.
    Hirao K; Chan B; Song JW; Bae HS
    J Phys Chem A; 2020 Oct; 124(39):8079-8087. PubMed ID: 32901484
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.
    van Meer R; Gritsenko OV; Baerends EJ
    J Chem Theory Comput; 2014 Oct; 10(10):4432-41. PubMed ID: 26588140
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach.
    Anderson LN; Oviedo MB; Wong BM
    J Chem Theory Comput; 2017 Apr; 13(4):1656-1666. PubMed ID: 28339200
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Orbital- and state-dependent functionals in density-functional theory.
    Görling A
    J Chem Phys; 2005 Aug; 123(6):62203. PubMed ID: 16122289
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.