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 *

176 related articles for article (PubMed ID: 25747085)

  • 1. On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer.
    Miliordos E; Xantheas SS
    J Chem Phys; 2015 Mar; 142(9):094311. PubMed ID: 25747085
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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; 118(35):7568-78. PubMed ID: 24761749
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation.
    Kalescky R; Kraka E; Cremer D
    J Chem Phys; 2014 Feb; 140(8):084315. PubMed ID: 24588177
    [TBL] [Abstract][Full Text] [Related]  

  • 4. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17.
    Miliordos E; Xantheas SS
    J Chem Phys; 2015 Jun; 142(23):234303. PubMed ID: 26093555
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Explicit correlation and basis set superposition error: the structure and energy of carbon dioxide dimer.
    McMahon JD; Lane JR
    J Chem Phys; 2011 Oct; 135(15):154309. PubMed ID: 22029315
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Structure and binding energy of the H
    Lemke KH
    J Chem Phys; 2017 Jun; 146(23):234301. PubMed ID: 28641437
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes.
    Min SK; Lee EC; Lee HM; Kim DY; Kim D; Kim KS
    J Comput Chem; 2008 Jun; 29(8):1208-21. PubMed ID: 18074343
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Isomers of the uracil dimer: an ab initio benchmark study.
    Frey JA; Müller A; Losada M; Leutwyler S
    J Phys Chem B; 2007 Apr; 111(13):3534-42. PubMed ID: 17388514
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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; 125(50):15608-13. PubMed ID: 14664608
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

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

  • 13. Ab initio and analytic intermolecular potentials for Ar-CF4.
    Vayner G; Alexeev Y; Wang J; Windus TL; Hase WL
    J Phys Chem A; 2006 Mar; 110(9):3174-8. PubMed ID: 16509641
    [TBL] [Abstract][Full Text] [Related]  

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

  • 15. Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.
    Valeev EF; Daniel Crawford T
    J Chem Phys; 2008 Jun; 128(24):244113. PubMed ID: 18601323
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.
    Varandas AJ
    Phys Chem Chem Phys; 2011 May; 13(20):9796-811. PubMed ID: 21487618
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH
    Heindel JP; Herman KM; Aprà E; Xantheas SS
    J Phys Chem Lett; 2021 Aug; 12(31):7574-7582. PubMed ID: 34347487
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.
    Matus MH; Anderson KD; Camaioni DM; Autrey ST; Dixon DA
    J Phys Chem A; 2007 May; 111(20):4411-21. PubMed ID: 17444621
    [TBL] [Abstract][Full Text] [Related]  

  • 19. High-level ab initio predictions for the ionization energies and heats of formation of five-membered-ring molecules: thiophene, furan, pyrrole, 1,3-cyclopentadiene, and borole, C4H4X/C4H4X+ (X = S, O, NH, CH2, and BH).
    Lo PK; Lau KC
    J Phys Chem A; 2011 Feb; 115(5):932-9. PubMed ID: 21210670
    [TBL] [Abstract][Full Text] [Related]  

  • 20. The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions.
    Heindel JP; Xantheas SS
    J Chem Theory Comput; 2020 Nov; 16(11):6843-6855. PubMed ID: 33064486
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.