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 *

156 related articles for article (PubMed ID: 26781663)

  • 1. Computational benchmark for calculation of silane and siloxane thermochemistry.
    Cypryk M; Gostyński B
    J Mol Model; 2016 Jan; 22(1):35. PubMed ID: 26781663
    [TBL] [Abstract][Full Text] [Related]  

  • 2. An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene.
    Hemelsoet K; Moran D; Van Speybroeck V; Waroquier M; Radom L
    J Phys Chem A; 2006 Jul; 110(28):8942-51. PubMed ID: 16836458
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies.
    Karton A; Goerigk L
    J Comput Chem; 2015 Apr; 36(9):622-32. PubMed ID: 25649643
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Calibrating Reaction Enthalpies: Use of Density Functional Theory and the Correlation Consistent Composite Approach in the Design of Photochromic Materials.
    Letterman RG; DeYonker NJ; Burkey TJ; Webster CE
    J Phys Chem A; 2016 Dec; 120(50):9982-9997. PubMed ID: 27936738
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions.
    Wheeler SE; Moran A; Pieniazek SN; Houk KN
    J Phys Chem A; 2009 Sep; 113(38):10376-84. PubMed ID: 19711937
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Thermochemistry of C7H16 to C10H22 alkane isomers: primary, secondary, and tertiary C-H bond dissociation energies and effects of branching.
    Hudzik JM; Bozzelli JW; Simmie JM
    J Phys Chem A; 2014 Oct; 118(40):9364-79. PubMed ID: 25180943
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Acid-base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met).
    Riffet V; Frison G; Bouchoux G
    Phys Chem Chem Phys; 2011 Nov; 13(41):18561-80. PubMed ID: 21947236
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Theoretical calculation of jet fuel thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) thermochemistry using the CBS-QB3 and G3(MP2)//B3LYP methods.
    Zehe MJ; Jaffe RL
    J Org Chem; 2010 Jul; 75(13):4387-91. PubMed ID: 20509620
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Thermodynamic and ab initio analysis of the controversial enthalpy of formation of formaldehyde.
    da Silva G; Bozzelli JW; Sebbar N; Bockhorn H
    Chemphyschem; 2006 May; 7(5):1119-26. PubMed ID: 16596698
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons.
    Vandeputte AG; Sabbe MK; Reyniers MF; Van Speybroeck V; Waroquier M; Marin GB
    J Phys Chem A; 2007 Nov; 111(46):11771-86. PubMed ID: 17966994
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Computational study on thermochemical properties for perhalogenated methanols (CX3OH) (X = F, Cl, Br).
    Alrawashdeh AI; Poirier RA
    J Phys Chem A; 2015 Apr; 119(15):3615-20. PubMed ID: 25798745
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.
    Winter NO; Graf NK; Leutwyler S; Hättig C
    Phys Chem Chem Phys; 2013 May; 15(18):6623-30. PubMed ID: 23111753
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. 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]  

  • 15. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
    Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
    J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals.
    Somers KP; Simmie JM
    J Phys Chem A; 2015 Aug; 119(33):8922-33. PubMed ID: 26171842
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark.
    Cagnina S; Rotureau P; Fayet G; Adamo C
    Phys Chem Chem Phys; 2013 Jul; 15(26):10849-58. PubMed ID: 23698194
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 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. Consistent theoretical description of 1,3-dipolar cycloaddition reactions.
    Grimme S; Mück-Lichtenfeld C; Würthwein EU; Ehlers AW; Goumans TP; Lammertsma K
    J Phys Chem A; 2006 Mar; 110(8):2583-6. PubMed ID: 16494365
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.