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760 related items for PubMed ID: 22112061

  • 1. Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases.
    Marshall MS, Burns LA, Sherrill CD.
    J Chem Phys; 2011 Nov 21; 135(19):194102. PubMed ID: 22112061
    [Abstract] [Full Text] [Related]

  • 2. Basis set dependence of higher-order correlation effects in π-type interactions.
    Carrell EJ, Thorne CM, Tschumper GS.
    J Chem Phys; 2012 Jan 07; 136(1):014103. PubMed ID: 22239765
    [Abstract] [Full Text] [Related]

  • 3. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
    Mackie ID, DiLabio GA.
    J Chem Phys; 2011 Oct 07; 135(13):134318. PubMed ID: 21992316
    [Abstract] [Full Text] [Related]

  • 4. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P.
    Acc Chem Res; 2012 Apr 17; 45(4):663-72. PubMed ID: 22225511
    [Abstract] [Full Text] [Related]

  • 5. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
    Hill JG, Peterson KA, Knizia G, Werner HJ.
    J Chem Phys; 2009 Nov 21; 131(19):194105. PubMed ID: 19929044
    [Abstract] [Full Text] [Related]

  • 6. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
    Miliordos E, Aprà E, Xantheas SS.
    J Phys Chem A; 2014 Sep 04; 118(35):7568-78. PubMed ID: 24761749
    [Abstract] [Full Text] [Related]

  • 7. Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
    Dutta NN, Patkowski K.
    J Chem Theory Comput; 2018 Jun 12; 14(6):3053-3070. PubMed ID: 29772176
    [Abstract] [Full Text] [Related]

  • 8. 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 04; 9(11):1636-44. PubMed ID: 18574830
    [Abstract] [Full Text] [Related]

  • 9. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
    Jurecka P, Hobza P.
    J Am Chem Soc; 2003 Dec 17; 125(50):15608-13. PubMed ID: 14664608
    [Abstract] [Full Text] [Related]

  • 10. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.
    Jurecka P, Sponer J, Cerný J, Hobza P.
    Phys Chem Chem Phys; 2006 May 07; 8(17):1985-93. PubMed ID: 16633685
    [Abstract] [Full Text] [Related]

  • 11. On the accuracy of explicitly correlated coupled-cluster interaction energies--have orbital results been beaten yet?
    Patkowski K.
    J Chem Phys; 2012 Jul 21; 137(3):034103. PubMed ID: 22830679
    [Abstract] [Full Text] [Related]

  • 12. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
    Chen JL, Sun T, Wang YB, Wang W.
    J Comput Chem; 2020 May 15; 41(13):1252-1260. PubMed ID: 32045021
    [Abstract] [Full Text] [Related]

  • 13.
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  • 14. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.
    Tsuzuki S, Honda K, Uchimaru T, Mikami M.
    J Chem Phys; 2006 Mar 21; 124(11):114304. PubMed ID: 16555885
    [Abstract] [Full Text] [Related]

  • 15. Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions.
    Takatani T, David Sherrill C.
    Phys Chem Chem Phys; 2007 Dec 14; 9(46):6106-14. PubMed ID: 18167585
    [Abstract] [Full Text] [Related]

  • 16. An ab initio benchmark study of hydrogen bonded formamide dimers.
    Frey JA, Leutwyler S.
    J Phys Chem A; 2006 Nov 16; 110(45):12512-8. PubMed ID: 17091957
    [Abstract] [Full Text] [Related]

  • 17. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI, Erhardt PW.
    J Phys Chem A; 2008 May 08; 112(18):4342-54. PubMed ID: 18373368
    [Abstract] [Full Text] [Related]

  • 18. Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.
    Temelso B, Renner CR, Shields GC.
    J Chem Theory Comput; 2015 Apr 14; 11(4):1439-48. PubMed ID: 26574355
    [Abstract] [Full Text] [Related]

  • 19. Variational formulation of perturbative explicitly-correlated coupled-cluster methods.
    Torheyden M, Valeev EF.
    Phys Chem Chem Phys; 2008 Jun 21; 10(23):3410-20. PubMed ID: 18535724
    [Abstract] [Full Text] [Related]

  • 20. Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.
    Zhang J, Valeev EF.
    J Chem Theory Comput; 2012 Sep 11; 8(9):3175-86. PubMed ID: 26605729
    [Abstract] [Full Text] [Related]

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