BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

229 related articles for article (PubMed ID: 16405344)

  • 1. Benchmark study of DFT functionals for late-transition-metal reactions.
    Quintal MM; Karton A; Iron MA; Boese AD; Martin JM
    J Phys Chem A; 2006 Jan; 110(2):709-16. PubMed ID: 16405344
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.
    Karton A; Tarnopolsky A; Lamère JF; Schatz GC; Martin JM
    J Phys Chem A; 2008 Dec; 112(50):12868-86. PubMed ID: 18714947
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Rozen's epoxidation reagent, CH3CN.HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism.
    Sertchook R; Boese AD; Martin JM
    J Phys Chem A; 2006 Jul; 110(27):8275-81. PubMed ID: 16821811
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 5. On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.
    Ramírez-Solís A
    J Chem Phys; 2007 Jun; 126(22):224105. PubMed ID: 17581042
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.
    Flener-Lovitt C; Woon DE; Dunning TH; Girolami GS
    J Phys Chem A; 2010 Feb; 114(4):1843-51. PubMed ID: 20043689
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
    De Jong GT; Geerke DP; Diefenbach A; Solà M; Bickelhaupt FM
    J Comput Chem; 2005 Jul; 26(10):1006-20. PubMed ID: 15880815
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Double-hybrid functionals for thermochemical kinetics.
    Tarnopolsky A; Karton A; Sertchook R; Vuzman D; Martin JM
    J Phys Chem A; 2008 Jan; 112(1):3-8. PubMed ID: 18081266
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S
    J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods.
    Zhao Y; González-García N; Truhlar DG
    J Phys Chem A; 2005 Mar; 109(9):2012-8. PubMed ID: 16833536
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.
    Goerigk L; Grimme S
    Phys Chem Chem Phys; 2011 Apr; 13(14):6670-88. PubMed ID: 21384027
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.
    Tekarli SM; Drummond ML; Williams TG; Cundari TR; Wilson AK
    J Phys Chem A; 2009 Jul; 113(30):8607-14. PubMed ID: 19572689
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.
    Zhao Y; Truhlar DG
    J Phys Chem A; 2005 Jun; 109(25):5656-67. PubMed ID: 16833898
    [TBL] [Abstract][Full Text] [Related]  

  • 14. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
    Santra B; Michaelides A; Scheffler M
    J Chem Phys; 2007 Nov; 127(18):184104. PubMed ID: 18020627
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
    Zhao Y; Schultz NE; Truhlar DG
    J Chem Theory Comput; 2006 Mar; 2(2):364-82. PubMed ID: 26626525
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Accurate thermochemistry for transition metal oxide clusters.
    Li S; Hennigan JM; Dixon DA; Peterson KA
    J Phys Chem A; 2009 Jul; 113(27):7861-77. PubMed ID: 19518063
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Metal-phosphine bond strengths of the transition metals: a challenge for DFT.
    Minenkov Y; Occhipinti G; Jensen VR
    J Phys Chem A; 2009 Oct; 113(43):11833-44. PubMed ID: 19736907
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.
    Kanai Y; Wang X; Selloni A; Car R
    J Chem Phys; 2006 Dec; 125(23):234104. PubMed ID: 17190544
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Performance of density functionals for first row transition metal systems.
    Jensen KP; Roos BO; Ryde U
    J Chem Phys; 2007 Jan; 126(1):014103. PubMed ID: 17212486
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.