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 *

116 related articles for article (PubMed ID: 36754787)

  • 1. Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study.
    Romero S; Baruah T; Zope RR
    J Chem Phys; 2023 Feb; 158(5):054305. PubMed ID: 36754787
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Self-consistent implementation of locally scaled self-interaction-correction method.
    Yamamoto Y; Baruah T; Chang PH; Romero S; Zope RR
    J Chem Phys; 2023 Feb; 158(6):064114. PubMed ID: 36792502
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.
    Akter S; Yamamoto Y; Diaz CM; Jackson KA; Zope RR; Baruah T
    J Chem Phys; 2020 Oct; 153(16):164304. PubMed ID: 33138422
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.
    Zope RR; Yamamoto Y; Diaz CM; Baruah T; Peralta JE; Jackson KA; Santra B; Perdew JP
    J Chem Phys; 2019 Dec; 151(21):214108. PubMed ID: 31822080
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction.
    Bhattarai P; Santra B; Wagle K; Yamamoto Y; Zope RR; Ruzsinszky A; Jackson KA; Perdew JP
    J Chem Phys; 2021 Mar; 154(9):094105. PubMed ID: 33685179
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods.
    Ufondu P; Chang PH; Baruah T; Zope RR
    J Chem Phys; 2023 Apr; 158(16):. PubMed ID: 37096854
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods.
    Mishra P; Yamamoto Y; Chang PH; Nguyen DB; Peralta JE; Baruah T; Zope RR
    J Phys Chem A; 2022 Mar; 126(12):1923-1935. PubMed ID: 35302373
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods.
    Mishra P; Yamamoto Y; Johnson JK; Jackson KA; Zope RR; Baruah T
    J Chem Phys; 2022 Jan; 156(1):014306. PubMed ID: 34998352
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Local self-interaction correction method with a simple scaling factor.
    Romero S; Yamamoto Y; Baruah T; Zope RR
    Phys Chem Chem Phys; 2021 Jan; 23(3):2406-2418. PubMed ID: 33459302
    [TBL] [Abstract][Full Text] [Related]  

  • 10. How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
    Shukla PB; Mishra P; Baruah T; Zope RR; Jackson KA; Johnson JK
    J Phys Chem A; 2023 Feb; 127(7):1750-1759. PubMed ID: 36787213
    [TBL] [Abstract][Full Text] [Related]  

  • 11. How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?
    Akter S; Vargas JA; Sharkas K; Peralta JE; Jackson KA; Baruah T; Zope RR
    Phys Chem Chem Phys; 2021 Sep; 23(34):18678-18685. PubMed ID: 34612405
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?
    Santra B; Perdew JP
    J Chem Phys; 2019 May; 150(17):174106. PubMed ID: 31067900
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Importance of self-interaction-error removal in density functional calculations on water cluster anions.
    Vargas J; Ufondu P; Baruah T; Yamamoto Y; Jackson KA; Zope RR
    Phys Chem Chem Phys; 2020 Feb; 22(7):3789-3799. PubMed ID: 31898696
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions.
    Withanage KPK; Sharkas K; Johnson JK; Perdew JP; Peralta JE; Jackson KA
    J Chem Phys; 2022 Apr; 156(13):134102. PubMed ID: 35395893
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Spin-crossover complexes: Self-interaction correction vs density correction.
    Ruan S; Jackson KA; Ruzsinszky A
    J Chem Phys; 2023 Feb; 158(6):064303. PubMed ID: 36792493
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes.
    Reimann M; Kaupp M
    J Chem Theory Comput; 2022 Dec; 18(12):7442-7456. PubMed ID: 36417564
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Unification of Perdew-Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals.
    Janesko BG
    J Chem Phys; 2022 Oct; 157(15):151101. PubMed ID: 36272781
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions.
    Vydrov OA; Scuseria GE; Perdew JP; Ruzsinszky A; Csonka GI
    J Chem Phys; 2006 Mar; 124(9):94108. PubMed ID: 16526846
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions.
    Yamamoto Y; Romero S; Baruah T; Zope RR
    J Chem Phys; 2020 May; 152(17):174112. PubMed ID: 32384855
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory.
    Janesko BG
    J Phys Chem Lett; 2022 Jun; 13(25):5698-5702. PubMed ID: 35709503
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.