BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

238 related articles for article (PubMed ID: 21913754)

  • 1. Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity.
    Ohnishi YY; Hirata S
    J Chem Phys; 2011 Sep; 135(9):094108. PubMed ID: 21913754
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions.
    Bochevarov AD; Sherrill CD
    J Chem Phys; 2005 Jun; 122(23):234110. PubMed ID: 16008433
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: application to C2H4--CH4 complexes.
    Imamura Y; Nakai H
    J Comput Chem; 2008 Jul; 29(10):1555-63. PubMed ID: 18432621
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking.
    Bochevarov AD; Temelso B; Sherrill CD
    J Chem Phys; 2006 Aug; 125(5):054109. PubMed ID: 16942205
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Hybrid coupled cluster methods: combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples.
    Kou Z; Shen J; Xu E; Li S
    J Chem Phys; 2012 May; 136(19):194105. PubMed ID: 22612078
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Logarithm second-order many-body perturbation method for extended systems.
    Ohnishi YY; Hirata S
    J Chem Phys; 2010 Jul; 133(3):034106. PubMed ID: 20649307
    [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. 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]  

  • 9. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.
    Shiozaki T; Kamiya M; Hirata S; Valeev EF
    J Chem Phys; 2008 Aug; 129(7):071101. PubMed ID: 19044752
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.
    Bozkaya U; Turney JM; Yamaguchi Y; Schaefer HF; Sherrill CD
    J Chem Phys; 2011 Sep; 135(10):104103. PubMed ID: 21932872
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory.
    Miliordos E; Aprà E; Xantheas SS
    J Chem Phys; 2013 Sep; 139(11):114302. PubMed ID: 24070285
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.
    Bozkaya U
    J Chem Phys; 2013 Sep; 139(10):104116. PubMed ID: 24050337
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.
    Bozkaya U
    J Chem Phys; 2011 Dec; 135(22):224103. PubMed ID: 22168676
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory.
    Hesselmann A
    J Chem Phys; 2008 Apr; 128(14):144112. PubMed ID: 18412428
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.
    Bozkaya U; Sherrill CD
    J Chem Phys; 2014 Nov; 141(20):204105. PubMed ID: 25429931
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite.
    Tuma C; Sauer J
    Phys Chem Chem Phys; 2006 Sep; 8(34):3955-65. PubMed ID: 17028686
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Hybrid coupled cluster methods based on the split virtual orbitals: barrier heights of reactions and spectroscopic constants of open-shell diatomic molecules.
    Kou Z; Shen J; Xu E; Li S
    J Phys Chem A; 2013 Jan; 117(3):626-32. PubMed ID: 23270485
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.
    Valeev EF
    Phys Chem Chem Phys; 2008 Jan; 10(1):106-13. PubMed ID: 18075688
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Explicitly correlated combined coupled-cluster and perturbation methods.
    Shiozaki T; Valeev EF; Hirata S
    J Chem Phys; 2009 Jul; 131(4):044118. PubMed ID: 19655848
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems.
    Shiozaki T; Hirata S
    J Chem Phys; 2010 Apr; 132(15):151101. PubMed ID: 20423161
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.