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 *

253 related articles for article (PubMed ID: 22942689)

  • 21. 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]  

  • 22. Toward modeling H-NOX domains: a DFT study of heme-NO complexes as hydrogen bond acceptors.
    Tangen E; Svadberg A; Ghosh A
    Inorg Chem; 2005 Oct; 44(22):7802-5. PubMed ID: 16241129
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Computational Study of Selected Amine and Lactam N-Oxides Including Comparisons of N-O Bond Dissociation Enthalpies with Those of Pyridine N-Oxides.
    Greenberg A; Green AR; Liebman JF
    Molecules; 2020 Aug; 25(16):. PubMed ID: 32823830
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O
    Kosar N; Ayub K; Gilani MA; Muhammad S; Mahmood T
    ACS Omega; 2022 Jun; 7(24):20800-20808. PubMed ID: 35935283
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.
    Pereira F; Xiao K; Latino DA; Wu C; Zhang Q; Aires-de-Sousa J
    J Chem Inf Model; 2017 Jan; 57(1):11-21. PubMed ID: 28033004
    [TBL] [Abstract][Full Text] [Related]  

  • 26. NO bonding to heme groups: DFT and correlated ab initio calculations.
    Oláh J; Harvey JN
    J Phys Chem A; 2009 Jul; 113(26):7338-45. PubMed ID: 19354257
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Study of the hydrogen bond in different orientations of adenine-thymine base pairs: an ab initio study.
    Monajjemi M; Chahkandi B; Zare K; Amiri A
    Biochemistry (Mosc); 2005 Mar; 70(3):366-76. PubMed ID: 15823092
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.
    Balabin RM; Lomakina EI
    J Chem Phys; 2009 Aug; 131(7):074104. PubMed ID: 19708729
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Structure and stability of HSNO, the simplest S-nitrosothiol.
    Timerghazin QK; Peslherbe GH; English AM
    Phys Chem Chem Phys; 2008 Mar; 10(11):1532-9. PubMed ID: 18327309
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 31. DeepNCI: DFT Noncovalent Interaction Correction with Transferable Multimodal Three-Dimensional Convolutional Neural Networks.
    Li W; Wang D; Yang Z; Zhang H; Hu L; Chen G
    J Chem Inf Model; 2022 Nov; 62(21):5090-5099. PubMed ID: 34958566
    [TBL] [Abstract][Full Text] [Related]  

  • 32. A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme.
    Friesner RA; Knoll EH; Cao Y
    J Chem Phys; 2006 Sep; 125(12):124107. PubMed ID: 17014166
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.
    Ess DH; Cook TC
    J Phys Chem A; 2012 May; 116(20):4922-9. PubMed ID: 22578025
    [TBL] [Abstract][Full Text] [Related]  

  • 35. RBFNN Design Based on Modified Nearest Neighbor Clustering Algorithm for Path Tracking Control.
    Zheng D; Jung W; Kim S
    Sensors (Basel); 2021 Dec; 21(24):. PubMed ID: 34960441
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Reaction of phenols with the 2,2-diphenyl-1-picrylhydrazyl radical. Kinetics and DFT calculations applied to determine ArO-H bond dissociation enthalpies and reaction mechanism.
    Foti MC; Daquino C; Mackie ID; DiLabio GA; Ingold KU
    J Org Chem; 2008 Dec; 73(23):9270-82. PubMed ID: 18991378
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6-311 +  + G(d,p) basis sets.
    Mosapour Kotena Z; Razi M; Ahmadi S
    J Mol Model; 2021 Oct; 27(11):315. PubMed ID: 34625848
    [TBL] [Abstract][Full Text] [Related]  

  • 38. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
    Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
    Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules.
    Antony J; Grimme S
    Phys Chem Chem Phys; 2006 Dec; 8(45):5287-93. PubMed ID: 19810407
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.
    Hobza P; Sponer J
    J Am Chem Soc; 2002 Oct; 124(39):11802-8. PubMed ID: 12296748
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 13.