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 *

136 related articles for article (PubMed ID: 32470304)

  • 1. Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems.
    Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2020 Jul; 16(7):4176-4191. PubMed ID: 32470304
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.
    Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2017 Aug; 13(8):3505-3524. PubMed ID: 28636358
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials.
    Prasad VK; Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2022 May; 18(5):2913-2930. PubMed ID: 35412817
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials.
    Prasad VK; Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2022 Apr; 18(4):2208-2232. PubMed ID: 35313106
    [TBL] [Abstract][Full Text] [Related]  

  • 5. BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials.
    Prasad VK; Pei Z; Edelmann S; Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2022 Jan; 18(1):151-166. PubMed ID: 34911294
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Communications: Intramolecular basis set superposition error as a measure of basis set incompleteness: can one reach the basis set limit without extrapolation?
    Balabin RM
    J Chem Phys; 2010 Jun; 132(21):211103. PubMed ID: 20528011
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals.
    Xu X; Truhlar DG
    J Chem Theory Comput; 2012 Jan; 8(1):80-90. PubMed ID: 26592870
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.
    Witte J; Neaton JB; Head-Gordon M
    J Chem Phys; 2016 May; 144(19):194306. PubMed ID: 27208948
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning.
    Holm S; Unzueta PA; Thompson K; Martínez TJ
    J Chem Theory Comput; 2023 Jul; 19(14):4474-4483. PubMed ID: 37192428
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
    Kruse H; Grimme S
    J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries.
    Goerigk L; Reimers JR
    J Chem Theory Comput; 2013 Jul; 9(7):3240-51. PubMed ID: 26583999
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.
    Amin EA; Truhlar DG
    J Chem Theory Comput; 2008 Jan; 4(1):75-85. PubMed ID: 26619981
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems.
    Prasad VK; Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2018 Feb; 14(2):726-738. PubMed ID: 29262249
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.
    Grimme S; Brandenburg JG; Bannwarth C; Hansen A
    J Chem Phys; 2015 Aug; 143(5):054107. PubMed ID: 26254642
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
    Xu X; Zhang W; Tang M; Truhlar DG
    J Chem Theory Comput; 2015 May; 11(5):2036-52. PubMed ID: 26574408
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.
    Witte J; Neaton JB; Head-Gordon M
    J Chem Phys; 2017 Jun; 146(23):234105. PubMed ID: 28641421
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.