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 *

186 related articles for article (PubMed ID: 16223275)

  • 1. Basis set superposition error in MP2 and density-functional theory: a case of methane-nitric oxide association.
    Crespo-Otero R; Montero LA; Stohrer WD; García de la Vega JM
    J Chem Phys; 2005 Oct; 123(13):134107. PubMed ID: 16223275
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory.
    Li AH; Chao SD
    J Chem Phys; 2006 Sep; 125(9):094312. PubMed ID: 16965085
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.
    Chao SW; Li AH; Chao SD
    J Comput Chem; 2009 Sep; 30(12):1839-49. PubMed ID: 19090563
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Role of Hartree-Fock and Kohn-Sham orbitals in the basis set superposition error for systems linked by hydrogen bonds.
    Garza J; Ramírez JZ; Vargas R
    J Phys Chem A; 2005 Feb; 109(4):643-51. PubMed ID: 16833391
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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; 124(11):114304. PubMed ID: 16555885
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes.
    Masamura M
    J Comput Chem; 2004 Nov; 25(14):1771-8. PubMed ID: 15362134
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE).
    Balabin RM
    J Chem Phys; 2010 Jun; 132(23):231101. PubMed ID: 20572680
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem.
    Asturiol D; Duran M; Salvador P
    J Chem Phys; 2008 Apr; 128(14):144108. PubMed ID: 18412424
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE.
    Shields AE; van Mourik T
    J Phys Chem A; 2007 Dec; 111(50):13272-7. PubMed ID: 18020320
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Toward selection of efficient density functionals for van der Waals molecular complexes: comparative study of C-H···π and N-H···π interactions.
    Paytakov G; Dinadayalane T; Leszczynski J
    J Phys Chem A; 2015 Feb; 119(7):1190-200. PubMed ID: 25606662
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Exploration of basis set issues for calculation of intermolecular interactions.
    Jakubikova E; Rappé AK; Bernstein ER
    J Phys Chem A; 2006 Aug; 110(31):9529-41. PubMed ID: 16884185
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
    Kruse H; Grimme S
    J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene complexes.
    Hermida-Ramón JM; Graña AM
    J Comput Chem; 2007 Jan; 28(2):540-6. PubMed ID: 17186487
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane.
    Balabin RM
    J Chem Phys; 2008 Oct; 129(16):164101. PubMed ID: 19045241
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Behavior of density functionals with respect to basis set. 3. Basis set superposition error.
    Wang NX; Venkatesh K; Wilson AK
    J Phys Chem A; 2006 Jan; 110(2):779-84. PubMed ID: 16405353
    [TBL] [Abstract][Full Text] [Related]  

  • 20. On basis set superposition error corrected stabilization energies for large n-body clusters.
    Walczak K; Friedrich J; Dolg M
    J Chem Phys; 2011 Oct; 135(13):134118. PubMed ID: 21992293
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.