BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

195 related articles for article (PubMed ID: 25478313)

  • 1. The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.
    Hansen A; Bannwarth C; Grimme S; Petrović P; Werlé C; Djukic JP
    ChemistryOpen; 2014 Oct; 3(5):177-89. PubMed ID: 25478313
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods.
    Minenkov Y; Chermak E; Cavallo L
    J Chem Theory Comput; 2016 Apr; 12(4):1542-60. PubMed ID: 27002380
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.
    Bursch M; Caldeweyher E; Hansen A; Neugebauer H; Ehlert S; Grimme S
    Acc Chem Res; 2019 Jan; 52(1):258-266. PubMed ID: 30586286
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Dispersion-corrected density functional theory for aromatic interactions in complex systems.
    Ehrlich S; Moellmann J; Grimme S
    Acc Chem Res; 2013 Apr; 46(4):916-26. PubMed ID: 22702344
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods.
    Kiselev VG; Goldsmith CF
    J Phys Chem A; 2019 Nov; 123(45):9818-9827. PubMed ID: 31633937
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Supramolecular binding thermodynamics by dispersion-corrected density functional theory.
    Grimme S
    Chemistry; 2012 Aug; 18(32):9955-64. PubMed ID: 22782805
    [TBL] [Abstract][Full Text] [Related]  

  • 8. HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †.
    Altun A; Neese F; Bistoni G
    J Chem Theory Comput; 2019 Nov; 15(11):5894-5907. PubMed ID: 31538779
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.
    Matus MH; Anderson KD; Camaioni DM; Autrey ST; Dixon DA
    J Phys Chem A; 2007 May; 111(20):4411-21. PubMed ID: 17444621
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation.
    Hughes TF; Harvey JN; Friesner RA
    Phys Chem Chem Phys; 2012 Jun; 14(21):7724-38. PubMed ID: 22513477
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes.
    Husch T; Freitag L; Reiher M
    J Chem Theory Comput; 2018 May; 14(5):2456-2468. PubMed ID: 29595973
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes.
    Sure R; Grimme S
    J Chem Theory Comput; 2015 Aug; 11(8):3785-801. PubMed ID: 26574460
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.
    Goerigk L; Hansen A; Bauer C; Ehrlich S; Najibi A; Grimme S
    Phys Chem Chem Phys; 2017 Dec; 19(48):32184-32215. PubMed ID: 29110012
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
    Liakos DG; Neese F
    J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.
    Beran GJO; Greenwell C; Cook C; Řezáč J
    Acc Chem Res; 2023 Dec; 56(23):3525-3534. PubMed ID: 37963266
    [TBL] [Abstract][Full Text] [Related]  

  • 17. How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
    Goerigk L
    J Chem Theory Comput; 2014 Mar; 10(3):968-80. PubMed ID: 26580176
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
    Zhang W; Truhlar DG; Tang M
    J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals.
    Rudshteyn B; Weber JL; Coskun D; Devlaminck PA; Zhang S; Reichman DR; Shee J; Friesner RA
    J Chem Theory Comput; 2022 May; 18(5):2845-2862. PubMed ID: 35377642
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Theoretical and experimental investigation of crown/ammonium complexes in solution.
    Achazi AJ; von Krbek LK; Schalley CA; Paulus B
    J Comput Chem; 2016 Jan; 37(1):18-24. PubMed ID: 25868688
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.