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 *

287 related articles for article (PubMed ID: 26616069)

  • 21. 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]  

  • 22. 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]  

  • 23. Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory.
    Kołaski M; Kumar A; Singh NJ; Kim KS
    Phys Chem Chem Phys; 2011 Jan; 13(3):991-1001. PubMed ID: 21063580
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J
    Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.
    Mahmood A; Longo RL
    Phys Chem Chem Phys; 2016 Jun; 18(25):17062-70. PubMed ID: 27299164
    [TBL] [Abstract][Full Text] [Related]  

  • 26. 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]  

  • 27. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
    Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
    J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
    [TBL] [Abstract][Full Text] [Related]  

  • 28. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
    Dabkowska I; Jurecka P; Hobza P
    J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data.
    Castro-Alvarez A; Carneros H; Sánchez D; Vilarrasa J
    J Org Chem; 2015 Dec; 80(24):11977-85. PubMed ID: 26556606
    [TBL] [Abstract][Full Text] [Related]  

  • 30. A critical comparison of CH⋯π
    Herman KM; Aprà E; Xantheas SS
    Phys Chem Chem Phys; 2023 Feb; 25(6):4824-4838. PubMed ID: 36692338
    [TBL] [Abstract][Full Text] [Related]  

  • 31. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.
    Riley KE; Pitoňák M; Černý J; Hobza P
    J Chem Theory Comput; 2010 Jan; 6(1):66-80. PubMed ID: 26614320
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems.
    Woller T; Banerjee A; Sylvetsky N; Santra G; Deraet X; De Proft F; Martin JML; Alonso M
    J Phys Chem A; 2020 Mar; 124(12):2380-2397. PubMed ID: 32093467
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components.
    Sedlák R; Fanfrlík J; Hnyk D; Hobza P; Lepsík M
    J Phys Chem A; 2010 Oct; 114(42):11304-11. PubMed ID: 20831237
    [TBL] [Abstract][Full Text] [Related]  

  • 34. 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]  

  • 35. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
    Pitonák M; Riley KE; Neogrády P; Hobza P
    Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
    [TBL] [Abstract][Full Text] [Related]  

  • 36. On the existence and characteristics of π-beryllium bonds.
    Villanueva EF; Mó O; Yáñez M
    Phys Chem Chem Phys; 2014 Sep; 16(33):17531-6. PubMed ID: 25026560
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.
    Geng Y; Takatani T; Hohenstein EG; Sherrill CD
    J Phys Chem A; 2010 Mar; 114(10):3576-82. PubMed ID: 20175508
    [TBL] [Abstract][Full Text] [Related]  

  • 38. A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.
    Marianski M; Oliva A; Dannenberg JJ
    J Phys Chem A; 2012 Aug; 116(30):8100-5. PubMed ID: 22765283
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.
    Valdes H; Pluhácková K; Pitonák M; Rezác J; Hobza P
    Phys Chem Chem Phys; 2008 May; 10(19):2747-57. PubMed ID: 18464990
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Electronic structure theory study of the F(-) + CH(3)I → FCH(3) + I(-) potential energy surface.
    Zhang J; Hase WL
    J Phys Chem A; 2010 Sep; 114(36):9635-43. PubMed ID: 20443540
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 15.