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 *

247 related articles for article (PubMed ID: 23749459)

  • 21. 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; 8(17):1985-93. PubMed ID: 16633685
    [TBL] [Abstract][Full Text] [Related]  

  • 22. A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: mixed basis set and ONIOM methods combined with a complete basis set extrapolation.
    Moon S; Case DA
    J Comput Chem; 2006 May; 27(7):825-36. PubMed ID: 16541428
    [TBL] [Abstract][Full Text] [Related]  

  • 23. 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]  

  • 24. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
    Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
    J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules.
    Kupka T; Nieradka M; Stachów M; Pluta T; Nowak P; Kjær H; Kongsted J; Kaminsky J
    J Phys Chem A; 2012 Apr; 116(14):3728-38. PubMed ID: 22401301
    [TBL] [Abstract][Full Text] [Related]  

  • 26. 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]  

  • 27. 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]  

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

  • 29. Modeling 21Ne NMR parameters for carbon nanosystems.
    Kupka T; Nieradka M; Kaminský J; Stobiński L
    Magn Reson Chem; 2013 Oct; 51(10):676-81. PubMed ID: 23970499
    [TBL] [Abstract][Full Text] [Related]  

  • 30. 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; 135(19):194102. PubMed ID: 22112061
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Small and efficient basis sets for the evaluation of accurate interaction energies: aromatic molecule-argon ground-state intermolecular potentials and rovibrational states.
    Cybulski H; Baranowska-Łączkowska A; Henriksen C; Fernández B
    J Phys Chem A; 2014 Nov; 118(44):10288-97. PubMed ID: 25317989
    [TBL] [Abstract][Full Text] [Related]  

  • 32. On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations.
    Karthikeyan S; Sedlak R; Hobza P
    J Phys Chem A; 2011 Sep; 115(34):9422-8. PubMed ID: 21375294
    [TBL] [Abstract][Full Text] [Related]  

  • 33. 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]  

  • 34. Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
    Nozirov F; Kupka T; Stachów M
    J Chem Phys; 2014 Apr; 140(14):144303. PubMed ID: 24735295
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
    Hickey AL; Rowley CN
    J Phys Chem A; 2014 May; 118(20):3678-87. PubMed ID: 24796376
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.
    Prakash M; Gopalsamy K; Subramanian V
    J Chem Phys; 2011 Dec; 135(21):214308. PubMed ID: 22149793
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency.
    Wang K; Sun M; Cui D; Shen T; Wu A; Xu X
    J Chem Phys; 2018 Nov; 149(18):184101. PubMed ID: 30441917
    [TBL] [Abstract][Full Text] [Related]  

  • 38. 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]  

  • 39. 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]  

  • 40. 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]  

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