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 *

120 related articles for article (PubMed ID: 37942987)

  • 1. Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree-Fock Slater Determinant.
    Šulka M; Šulková K; Jurečka P; Dubecký M
    J Chem Theory Comput; 2023 Nov; 19(22):8147-8155. PubMed ID: 37942987
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Bias cancellation in one-determinant fixed-node diffusion Monte Carlo: Insights from fermionic occupation numbers.
    Dubecký M
    Phys Rev E; 2017 Mar; 95(3-1):033308. PubMed ID: 28415179
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Quantum Monte Carlo study of the Ne atom and the Ne+ ion.
    Drummond ND; López Ríos P; Ma A; Trail JR; Spink GG; Towler MD; Needs RJ
    J Chem Phys; 2006 Jun; 124(22):224104. PubMed ID: 16784260
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Bond breaking with auxiliary-field quantum Monte Carlo.
    Al-Saidi WA; Zhang S; Krakauer H
    J Chem Phys; 2007 Oct; 127(14):144101. PubMed ID: 17935380
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.).
    Fumanal M; Wagner LK; Sanvito S; Droghetti A
    J Chem Theory Comput; 2016 Sep; 12(9):4233-41. PubMed ID: 27500854
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.
    King AW; Baskerville AL; Cox H
    Philos Trans A Math Phys Eng Sci; 2018 Mar; 376(2115):. PubMed ID: 29431681
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.
    Caffarel M; Giner E; Scemama A; Ramírez-Solís A
    J Chem Theory Comput; 2014 Dec; 10(12):5286-96. PubMed ID: 26583212
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.
    Yu H; Truhlar DG
    J Chem Theory Comput; 2015 Jul; 11(7):2968-83. PubMed ID: 26575734
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Energies of the first row atoms from quantum Monte Carlo.
    Brown MD; Trail JR; Ríos PL; Needs RJ
    J Chem Phys; 2007 Jun; 126(22):224110. PubMed ID: 17581047
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Projected Hartree-Fock theory.
    Jiménez-Hoyos CA; Henderson TM; Tsuchimochi T; Scuseria GE
    J Chem Phys; 2012 Apr; 136(16):164109. PubMed ID: 22559472
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Reduction of the molecular hamiltonian matrix using quantum community detection.
    Mniszewski SM; Dub PA; Tretiak S; Anisimov PM; Zhang Y; Negre CFA
    Sci Rep; 2021 Feb; 11(1):4099. PubMed ID: 33602988
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules.
    Nemec N; Towler MD; Needs RJ
    J Chem Phys; 2010 Jan; 132(3):034111. PubMed ID: 20095732
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Hartree-Fock-Heitler-London method. 2. First and second row diatomic hydrides.
    Corongiu G
    J Phys Chem A; 2006 Oct; 110(40):11584-98. PubMed ID: 17020273
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data.
    Scemama A; Chaquin P; Caffarel M
    J Chem Phys; 2004 Jul; 121(4):1725-35. PubMed ID: 15260722
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom.
    Caffarel M; Daudey JP; Heully JL; Ramírez-Solís A
    J Chem Phys; 2005 Sep; 123(9):94102. PubMed ID: 16164336
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Symmetry Breaking and Broken Ergodicity in Full Configuration Interaction Quantum Monte Carlo.
    Thomas RE; Overy C; Booth GH; Alavi A
    J Chem Theory Comput; 2014 May; 10(5):1915-22. PubMed ID: 26580521
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson-Fischer point in bond dissociation?
    Cunha LA; Lee J; Hait D; McCurdy CW; Head-Gordon M
    J Chem Phys; 2021 Jul; 155(1):014309. PubMed ID: 34241406
    [TBL] [Abstract][Full Text] [Related]  

  • 18. All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe.
    Ma A; Drummond ND; Towler MD; Needs RJ
    Phys Rev E Stat Nonlin Soft Matter Phys; 2005 Jun; 71(6 Pt 2):066704. PubMed ID: 16089908
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Fractional Charge by Fixed-Node Diffusion Monte Carlo Method.
    Ditte M; Dubecký M
    Phys Rev Lett; 2019 Oct; 123(15):156402. PubMed ID: 31702309
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of Nodes and Energy Differences vs Gaussian Basis-Set Size.
    Dubecký M
    J Chem Theory Comput; 2017 Aug; 13(8):3626-3635. PubMed ID: 28686834
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.