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 *

183 related articles for article (PubMed ID: 32914802)

  • 1. Spin-state dependence of exchange-correlation holes.
    Brüggemann J; Jacob CR
    Faraday Discuss; 2020 Dec; 224(0):56-78. PubMed ID: 32914802
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Triplet Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals.
    Lin Z; Van Voorhis T
    J Chem Theory Comput; 2019 Feb; 15(2):1226-1241. PubMed ID: 30605320
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.
    Li Z; Liu W
    J Chem Theory Comput; 2016 Jun; 12(6):2517-27. PubMed ID: 27159167
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A Comparison of Exact and Model Exchange-Correlation Potentials for Molecules.
    Kanungo B; Zimmerman PM; Gavini V
    J Phys Chem Lett; 2021 Dec; 12(50):12012-12019. PubMed ID: 34898217
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.
    Li Z; Liu W
    J Chem Phys; 2011 Nov; 135(19):194106. PubMed ID: 22112065
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.
    Goodpaster JD; Barnes TA; Manby FR; Miller TF
    J Chem Phys; 2012 Dec; 137(22):224113. PubMed ID: 23248993
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.
    Boguslawski K; Jacob CR; Reiher M
    J Chem Phys; 2013 Jan; 138(4):044111. PubMed ID: 23387572
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Nonlocal Functionals Inspired by the Strongly Interacting Limit of DFT: Exact Constraints and Implementation.
    Vuckovic S; Bahmann H
    J Chem Theory Comput; 2023 Sep; 19(18):6172-6184. PubMed ID: 37611177
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Complexes with a Single Metal-Metal Bond as a Sensitive Probe of Quality of Exchange-Correlation Functionals.
    Gorelsky SI
    J Chem Theory Comput; 2012 Mar; 8(3):908-14. PubMed ID: 26593353
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Redox-active ligands as a challenge for electronic structure methods.
    Rastetter U; Jacobi von Wangelin A; Herrmann C
    J Comput Chem; 2023 Jan; 44(3):468-479. PubMed ID: 36326153
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium Dimer.
    Zhang W; Truhlar DG; Tang M
    J Chem Theory Comput; 2014 Jun; 10(6):2399-409. PubMed ID: 26580760
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density functionals with spin-density accuracy for open shells.
    Callow TJ; Pearce B; Gidopoulos NI
    J Chem Phys; 2022 Mar; 156(11):111101. PubMed ID: 35317581
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis.
    Pinter B; Chankisjijev A; Geerlings P; Harvey JN; De Proft F
    Chemistry; 2018 Apr; 24(20):5281-5292. PubMed ID: 29114944
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.
    Perdew JP; Ruzsinszky A; Constantin LA; Sun J; Csonka GI
    J Chem Theory Comput; 2009 Apr; 5(4):902-8. PubMed ID: 26609599
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Spin currents and spin dynamics in time-dependent density-functional theory.
    Capelle K; Vignale G; Györffy BL
    Phys Rev Lett; 2001 Nov; 87(20):206403. PubMed ID: 11690496
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Learning to Approximate Density Functionals.
    Kalita B; Li L; McCarty RJ; Burke K
    Acc Chem Res; 2021 Feb; 54(4):818-826. PubMed ID: 33534553
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings.
    Massolle A; Neugebauer J
    Faraday Discuss; 2020 Dec; 224(0):201-226. PubMed ID: 33000819
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Density Functional Study of H-D Coupling Constants in Heavy Metal Dihydrogen and Dihydride Complexes:  The Role of Geometry, Spin-Orbit Coupling, and Gradient Corrections in the Exchange-Correlation Kernel.
    Le Guennic B; Patchkovskii S; Autschbach J
    J Chem Theory Comput; 2005 Jul; 1(4):601-11. PubMed ID: 26641681
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Transport through correlated systems with density functional theory.
    Kurth S; Stefanucci G
    J Phys Condens Matter; 2017 Oct; 29(41):413002. PubMed ID: 28684662
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.