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 *

283 related articles for article (PubMed ID: 26713773)

  • 1. Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins.
    Rohmann K; Hölscher M; Leitner W
    J Am Chem Soc; 2016 Jan; 138(1):433-43. PubMed ID: 26713773
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparative Assessment of DFT Performances in Ru- and Rh-Promoted σ-Bond Activations.
    Sun Y; Hu L; Chen H
    J Chem Theory Comput; 2015 Apr; 11(4):1428-38. PubMed ID: 26574354
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
    Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
    J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Torsional barriers of substituted biphenyls calculated using density functional theory: a benchmarking study.
    Masson E
    Org Biomol Chem; 2013 May; 11(17):2859-71. PubMed ID: 23493969
    [TBL] [Abstract][Full Text] [Related]  

  • 5. On the mechanism of ruthenium-catalyzed formation of hydrogen from alcohols: a DFT study.
    Johansson AJ; Zuidema E; Bolm C
    Chemistry; 2010 Dec; 16(45):13487-99. PubMed ID: 20931564
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study.
    Goodfellow AS; Bühl M
    Molecules; 2021 Jul; 26(13):. PubMed ID: 34279412
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.
    Kang YK; Byun BJ
    J Comput Chem; 2010 Dec; 31(16):2915-23. PubMed ID: 20564333
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Performance of Density Functional Theory and Møller-Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru.
    Kulkarni AD; Truhlar DG
    J Chem Theory Comput; 2011 Jul; 7(7):2325-32. PubMed ID: 26606500
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Hierarchy of Commonly Used DFT Methods for Predicting the Thermochemistry of Rh-Mediated Chemical Transformations.
    Shiekh BA
    ACS Omega; 2019 Sep; 4(13):15435-15443. PubMed ID: 31572844
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessment of binding energies of atmospherically relevant clusters.
    Elm J; Bilde M; Mikkelsen KV
    Phys Chem Chem Phys; 2013 Oct; 15(39):16442-5. PubMed ID: 23963511
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions.
    Sun Y; Chen H
    J Chem Theory Comput; 2014 Feb; 10(2):579-88. PubMed ID: 26580034
    [TBL] [Abstract][Full Text] [Related]  

  • 14. DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.
    Cerón-Carrasco JP; Ruiz J; Vicente C; de Haro C; Bautista D; Zúñiga J; Requena A
    J Chem Theory Comput; 2017 Aug; 13(8):3898-3910. PubMed ID: 28641006
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Understanding the hydrolysis mechanism of ethyl acetate catalyzed by an aqueous molybdocene: a computational chemistry investigation.
    Tílvez E; Cárdenas-Jirón GI; Menéndez MI; López R
    Inorg Chem; 2015 Feb; 54(4):1223-31. PubMed ID: 25634296
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions.
    Sun Y; Chen H
    J Chem Theory Comput; 2013 Nov; 9(11):4735-43. PubMed ID: 26583392
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Symmetry aspects of H2 splitting by five-coordinate d6 ruthenium amides, and calculations on acetophenone hydrogenation, ruthenium alkoxide formation, and subsequent hydrogenolysis in a model trans-Ru(H)2(diamine)(diphosphine) system.
    Hasanayn F; Morris RH
    Inorg Chem; 2012 Oct; 51(20):10808-18. PubMed ID: 23031090
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Does the preferred mechanism of a catalytic transformation depend on the density functional? Ethylene hydrosilylation by a metal complex as a case study.
    Wu Y; Genest A; Rösch N
    J Phys Chem A; 2014 Apr; 118(16):3004-13. PubMed ID: 24712497
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Can Range-Separated and Hybrid DFT Functionals Predict Low-Lying Excitations? A Tookad Case Study.
    Tian B; Eriksson ES; Eriksson LA
    J Chem Theory Comput; 2010 Jul; 6(7):2086-94. PubMed ID: 26615936
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.