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 *

233 related articles for article (PubMed ID: 23281098)

  • 1. Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study.
    Kazaryan A; Baerends EJ
    J Comput Chem; 2013 Apr; 34(10):870-8. PubMed ID: 23281098
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes.
    Vícha J; Patzschke M; Marek R
    Phys Chem Chem Phys; 2013 May; 15(20):7740-54. PubMed ID: 23598437
    [TBL] [Abstract][Full Text] [Related]  

  • 3. New accurate benchmark energies for large water clusters: DFT is better than expected.
    Anacker T; Friedrich J
    J Comput Chem; 2014 Mar; 35(8):634-43. PubMed ID: 24482156
    [TBL] [Abstract][Full Text] [Related]  

  • 4. TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes.
    Latouche C; Skouteris D; Palazzetti F; Barone V
    J Chem Theory Comput; 2015 Jul; 11(7):3281-9. PubMed ID: 26575764
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Cluster model for the ionic product of water: accuracy and limitations of common density functional methods.
    Svozil D; Jungwirth P
    J Phys Chem A; 2006 Jul; 110(29):9194-9. PubMed ID: 16854033
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.
    Dohm S; Hansen A; Steinmetz M; Grimme S; Checinski MP
    J Chem Theory Comput; 2018 May; 14(5):2596-2608. PubMed ID: 29565586
    [TBL] [Abstract][Full Text] [Related]  

  • 8. The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations.
    Kozlowski PM; Kumar M; Piecuch P; Li W; Bauman NP; Hansen JA; Lodowski P; Jaworska M
    J Chem Theory Comput; 2012 Jun; 8(6):1870-94. PubMed ID: 26593822
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies.
    Suárez D; Rayón VM; Díaz N; Valdés H
    J Phys Chem A; 2011 Oct; 115(41):11331-43. PubMed ID: 21954849
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study.
    Hansen N; Kerber T; Sauer J; Bell AT; Keil FJ
    J Am Chem Soc; 2010 Aug; 132(33):11525-38. PubMed ID: 20677757
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
    de Jong GT; Solà M; Visscher L; Bickelhaupt FM
    J Chem Phys; 2004 Nov; 121(20):9982-92. PubMed ID: 15549873
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study.
    de Azevedo Santos L; Ramalho TC; Hamlin TA; Bickelhaupt FM
    J Comput Chem; 2021 Apr; 42(10):688-698. PubMed ID: 33543482
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.
    Steinmetz M; Grimme S
    ChemistryOpen; 2013 Jun; 2(3):115-24. PubMed ID: 24551548
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?
    Sun Y; Chen H
    Chemphyschem; 2016 Jan; 17(1):119-27. PubMed ID: 26597438
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D; Choi A; Boulatov R
    J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Theoretical study of structure, stability, and the hydrolysis reactions of small iridium oxide nanoclusters.
    Zhou X; Yang J; Li C
    J Phys Chem A; 2012 Oct; 116(40):9985-95. PubMed ID: 22985267
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.
    Chen S; Raugei S; Rousseau R; Dupuis M; Bullock RM
    J Phys Chem A; 2010 Dec; 114(48):12716-24. PubMed ID: 21070021
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.