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 *

170 related articles for article (PubMed ID: 15540273)

  • 1. Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method.
    Goumans TP; Ehlers AW; Lammertsma K; Würthwein EU; Grimme S
    Chemistry; 2004 Dec; 10(24):6468-75. PubMed ID: 15540273
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?
    Antony J; Grimme S
    J Phys Chem A; 2007 Jun; 111(22):4862-8. PubMed ID: 17506533
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Improved third-order Møller-Plesset perturbation theory.
    Grimme S
    J Comput Chem; 2003 Oct; 24(13):1529-37. PubMed ID: 12925997
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory.
    Izgorodina EI; Coote ML; Radom L
    J Phys Chem A; 2005 Aug; 109(33):7558-66. PubMed ID: 16834125
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions.
    Ess DH; Houk KN
    J Phys Chem A; 2005 Oct; 109(42):9542-53. PubMed ID: 16866406
    [TBL] [Abstract][Full Text] [Related]  

  • 8. How to compute isomerization energies of organic molecules with quantum chemical methods.
    Grimme S; Steinmetz M; Korth M
    J Org Chem; 2007 Mar; 72(6):2118-26. PubMed ID: 17286442
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Consistent theoretical description of 1,3-dipolar cycloaddition reactions.
    Grimme S; Mück-Lichtenfeld C; Würthwein EU; Ehlers AW; Goumans TP; Lammertsma K
    J Phys Chem A; 2006 Mar; 110(8):2583-6. PubMed ID: 16494365
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Systematic quantum chemical study of DNA-base tautomers.
    Piacenza M; Grimme S
    J Comput Chem; 2004 Jan; 25(1):83-99. PubMed ID: 14634996
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data.
    Pitonák M; Neogrády P; Cerný J; Grimme S; Hobza P
    Chemphyschem; 2009 Jan; 10(1):282-9. PubMed ID: 19115327
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions.
    Bachorz RA; Bischoff FA; Höfener S; Klopper W; Ottiger P; Leist R; Frey JA; Leutwyler S
    Phys Chem Chem Phys; 2008 May; 10(19):2758-66. PubMed ID: 18464991
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.
    Jung Y; Lochan RC; Dutoi AD; Head-Gordon M
    J Chem Phys; 2004 Nov; 121(20):9793-802. PubMed ID: 15549852
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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; 9(11):1636-44. PubMed ID: 18574830
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods.
    Hill JG; Platts JA; Werner HJ
    Phys Chem Chem Phys; 2006 Sep; 8(35):4072-8. PubMed ID: 17028695
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis.
    Piacenza M; Hyla-Kryspin I; Grimme S
    J Comput Chem; 2007 Nov; 28(14):2275-85. PubMed ID: 17639503
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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; 9(46):6106-14. PubMed ID: 18167585
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.
    Takatani T; Hohenstein EG; Sherrill CD
    J Chem Phys; 2008 Mar; 128(12):124111. PubMed ID: 18376912
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 9.