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 *

138 related articles for article (PubMed ID: 28058433)

  • 21. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J
    Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251
    [TBL] [Abstract][Full Text] [Related]  

  • 22. 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]  

  • 23. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T; Sauer SP
    Magn Reson Chem; 2011 May; 49(5):231-6. PubMed ID: 21387405
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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]  

  • 25. Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices.
    Copeland KL; Tschumper GS
    J Chem Theory Comput; 2012 May; 8(5):1646-56. PubMed ID: 26593658
    [TBL] [Abstract][Full Text] [Related]  

  • 26. 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]  

  • 27. 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]  

  • 28. 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]  

  • 29. New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems.
    Rigby J; Izgorodina EI
    J Chem Theory Comput; 2014 Aug; 10(8):3111-22. PubMed ID: 26588282
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Coordination of methanol clusters to benzene: a computational study.
    Matisz G; Kelterer AM; Fabian WM; Kunsági-Máté S
    J Phys Chem A; 2011 Sep; 115(38):10556-64. PubMed ID: 21838258
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Further analysis and comparative study of intermolecular interactions using dimers from the S22 database.
    Molnar LF; He X; Wang B; Merz KM
    J Chem Phys; 2009 Aug; 131(6):065102. PubMed ID: 19691412
    [TBL] [Abstract][Full Text] [Related]  

  • 32. 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]  

  • 33. Quantum chemical investigation of attractive non-covalent interactions between halomethanes and rare gases.
    McAllister LJ; Bruce DW; Karadakov PB
    J Phys Chem A; 2012 Nov; 116(43):10621-8. PubMed ID: 23061437
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Electronic structure theory study of the F(-) + CH(3)I → FCH(3) + I(-) potential energy surface.
    Zhang J; Hase WL
    J Phys Chem A; 2010 Sep; 114(36):9635-43. PubMed ID: 20443540
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.
    Geng Y; Takatani T; Hohenstein EG; Sherrill CD
    J Phys Chem A; 2010 Mar; 114(10):3576-82. PubMed ID: 20175508
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels.
    Rejnek J; Hobza P
    J Phys Chem B; 2007 Jan; 111(3):641-5. PubMed ID: 17228922
    [TBL] [Abstract][Full Text] [Related]  

  • 37. 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]  

  • 38. Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods.
    Zhao Y; Truhlar DG
    J Phys Chem A; 2005 Aug; 109(30):6624-7. PubMed ID: 16834013
    [TBL] [Abstract][Full Text] [Related]  

  • 39. 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]  

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

    [Previous]   [Next]    [New Search]
    of 7.