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 *

275 related articles for article (PubMed ID: 22380027)

  • 1. Can orbital-free density functional theory simulate molecules?
    Xia J; Huang C; Shin I; Carter EA
    J Chem Phys; 2012 Feb; 136(8):084102. PubMed ID: 22380027
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors.
    Shin I; Carter EA
    J Chem Phys; 2014 May; 140(18):18A531. PubMed ID: 24832339
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Improving the orbital-free density functional theory description of covalent materials.
    Zhou B; Ligneres VL; Carter EA
    J Chem Phys; 2005 Jan; 122(4):44103. PubMed ID: 15740231
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations.
    Mi W; Luo K; Trickey SB; Pavanello M
    Chem Rev; 2023 Nov; 123(21):12039-12104. PubMed ID: 37870767
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Angular-momentum-dependent orbital-free density functional theory.
    Ke Y; Libisch F; Xia J; Wang LW; Carter EA
    Phys Rev Lett; 2013 Aug; 111(6):066402. PubMed ID: 23971595
    [TBL] [Abstract][Full Text] [Related]  

  • 6. libKEDF: An accelerated library of kinetic energy density functionals.
    Dieterich JM; Witt WC; Carter EA
    J Comput Chem; 2017 Jun; 38(17):1552-1559. PubMed ID: 28425568
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Accurate parameterization of the kinetic energy functional for calculations using exact-exchange.
    Kumar S; Sadigh B; Zhu S; Suryanarayana P; Hamel S; Gallagher B; Bulatov V; Klepeis J; Samanta A
    J Chem Phys; 2022 Jan; 156(2):024107. PubMed ID: 35032977
    [TBL] [Abstract][Full Text] [Related]  

  • 8. The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules.
    Gritsenko OV; Baerends EJ
    J Chem Phys; 2004 May; 120(18):8364-72. PubMed ID: 15267759
    [TBL] [Abstract][Full Text] [Related]  

  • 9. First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals.
    Zhou B; Carter EA
    J Chem Phys; 2005 May; 122(18):184108. PubMed ID: 15918695
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms.
    Chen M; Jiang XW; Zhuang H; Wang LW; Carter EA
    J Chem Theory Comput; 2016 Jun; 12(6):2950-63. PubMed ID: 27145175
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM; De Proft F; Tozer DJ
    J Chem Phys; 2008 Jul; 129(4):044110. PubMed ID: 18681637
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Transferable local pseudopotentials for magnesium, aluminum and silicon.
    Huang C; Carter EA
    Phys Chem Chem Phys; 2008 Dec; 10(47):7109-20. PubMed ID: 19039345
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S
    J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.
    Yang W; Cohen AJ; Mori-Sánchez P
    J Chem Phys; 2012 May; 136(20):204111. PubMed ID: 22667544
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory.
    Kiewisch K; Eickerling G; Reiher M; Neugebauer J
    J Chem Phys; 2008 Jan; 128(4):044114. PubMed ID: 18247937
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions.
    Winter AH; Falvey DE; Cramer CJ
    J Am Chem Soc; 2004 Aug; 126(31):9661-8. PubMed ID: 15291569
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Orbital-free density functional theory implementation with the projector augmented-wave method.
    Lehtomäki J; Makkonen I; Caro MA; Harju A; Lopez-Acevedo O
    J Chem Phys; 2014 Dec; 141(23):234102. PubMed ID: 25527914
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning.
    Zhang H; Liu S; You J; Liu C; Zheng S; Lu Z; Wang T; Zheng N; Shao B
    Nat Comput Sci; 2024 Mar; 4(3):210-223. PubMed ID: 38467870
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.