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 *

159 related articles for article (PubMed ID: 26731487)

  • 1. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.
    Richard RM; Marshall MS; Dolgounitcheva O; Ortiz JV; Brédas JL; Marom N; Sherrill CD
    J Chem Theory Comput; 2016 Feb; 12(2):595-604. PubMed ID: 26731487
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.
    Knight JW; Wang X; Gallandi L; Dolgounitcheva O; Ren X; Ortiz JV; Rinke P; Körzdörfer T; Marom N
    J Chem Theory Comput; 2016 Feb; 12(2):615-26. PubMed ID: 26731609
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. 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]  

  • 5. Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment.
    Cao Z; Wang F; Yang M
    J Chem Phys; 2016 Oct; 145(15):154110. PubMed ID: 27782461
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals.
    Gallandi L; Marom N; Rinke P; Körzdörfer T
    J Chem Theory Comput; 2016 Feb; 12(2):605-14. PubMed ID: 26731340
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.
    Peng B; Govind N; Aprà E; Klemm M; Hammond JR; Kowalski K
    J Phys Chem A; 2017 Feb; 121(6):1328-1335. PubMed ID: 28102672
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.
    Vikramaditya T; Lin ST
    J Comput Chem; 2017 Jun; 38(21):1844-1852. PubMed ID: 28497501
    [TBL] [Abstract][Full Text] [Related]  

  • 10. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method.
    Bozkaya U; Ünal A
    J Phys Chem A; 2018 May; 122(17):4375-4380. PubMed ID: 29517234
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Explicitly correlated coupled-cluster theory with Brueckner orbitals.
    Tew DP
    J Chem Phys; 2016 Aug; 145(7):074103. PubMed ID: 27544083
    [TBL] [Abstract][Full Text] [Related]  

  • 12. State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method.
    Ermiş B; Ekinci E; Bozkaya U
    J Chem Theory Comput; 2021 Dec; 17(12):7648-7656. PubMed ID: 34724787
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals.
    Lau KC; Ng CY
    J Chem Phys; 2006 Jan; 124(4):044323. PubMed ID: 16460178
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
    Hill JG; Peterson KA; Knizia G; Werner HJ
    J Chem Phys; 2009 Nov; 131(19):194105. PubMed ID: 19929044
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20.
    Wang K; Li W; Li S
    J Chem Theory Comput; 2014 Apr; 10(4):1546-53. PubMed ID: 26580368
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Hybrid one-electron/many-electron methods for ionized states of molecular clusters.
    Zhang J; Valeev EF
    Phys Chem Chem Phys; 2012 Jun; 14(21):7863-71. PubMed ID: 22563580
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
    Liakos DG; Neese F
    J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 8.