BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

819 related articles for article (PubMed ID: 26626525)

  • 1. 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]  

  • 2. 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]  

  • 3. Density functionals with broad applicability in chemistry.
    Zhao Y; Truhlar DG
    Acc Chem Res; 2008 Feb; 41(2):157-67. PubMed ID: 18186612
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions.
    Zhao Y; Truhlar DG
    J Chem Theory Comput; 2008 Nov; 4(11):1849-68. PubMed ID: 26620329
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
    Zhao Y; Truhlar DG
    J Chem Phys; 2006 Nov; 125(19):194101. PubMed ID: 17129083
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Density Functionals for Noncovalent Interaction Energies of Biological Importance.
    Zhao Y; Truhlar DG
    J Chem Theory Comput; 2007 Jan; 3(1):289-300. PubMed ID: 26627172
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules.
    Hohenstein EG; Chill ST; Sherrill CD
    J Chem Theory Comput; 2008 Dec; 4(12):1996-2000. PubMed ID: 26620472
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
    Mardirossian N; Head-Gordon M
    J Chem Theory Comput; 2016 Sep; 12(9):4303-25. PubMed ID: 27537680
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. 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]  

  • 12. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.
    Leverentz HR; Truhlar DG
    J Phys Chem A; 2008 Jul; 112(26):6009-16. PubMed ID: 18540587
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Comparative assessment of density functional methods for 3d transition-metal chemistry.
    Zhao Y; Truhlar DG
    J Chem Phys; 2006 Jun; 124(22):224105. PubMed ID: 16784261
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases.
    Zhao Y; Truhlar DG
    J Phys Chem A; 2006 Sep; 110(35):10478-86. PubMed ID: 16942053
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.
    Yu H; Truhlar DG
    J Chem Theory Comput; 2015 Jul; 11(7):2968-83. PubMed ID: 26575734
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.
    Luo S; Averkiev B; Yang KR; Xu X; Truhlar DG
    J Chem Theory Comput; 2014 Jan; 10(1):102-21. PubMed ID: 26579895
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functionals for inorganometallic and organometallic chemistry.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.
    Zhao Y; Ng HT; Peverati R; Truhlar DG
    J Chem Theory Comput; 2012 Aug; 8(8):2824-34. PubMed ID: 26592123
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models.
    Sorkin A; Truhlar DG; Amin EA
    J Chem Theory Comput; 2009 May; 5(5):1254-65. PubMed ID: 26609716
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 41.