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 *

122 related articles for article (PubMed ID: 36399072)

  • 1. Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies of neutral H,C,O-compounds.
    Minenkov Y; Cavallo L; Peterson KA
    J Comput Chem; 2023 Feb; 44(5):687-696. PubMed ID: 36399072
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.
    Zhang J; Valeev EF
    J Chem Theory Comput; 2012 Sep; 8(9):3175-86. PubMed ID: 26605729
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method.
    Chan B; Karton A
    J Comput Chem; 2022 Aug; 43(21):1394-1402. PubMed ID: 35709311
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Optimized Slater-type basis sets for the elements 1-118.
    Van Lenthe E; Baerends EJ
    J Comput Chem; 2003 Jul; 24(9):1142-56. PubMed ID: 12759913
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
    Sylvetsky N; Peterson KA; Karton A; Martin JM
    J Chem Phys; 2016 Jun; 144(21):214101. PubMed ID: 27276939
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The curious case of DMSO: A CCSD(T)/CBS(aQ56+d) benchmark and DFT study.
    Olive LN; Dornshuld EV; Webster CE
    J Chem Phys; 2021 Sep; 155(11):114304. PubMed ID: 34551533
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
    Chen JL; Sun T; Wang YB; Wang W
    J Comput Chem; 2020 May; 41(13):1252-1260. PubMed ID: 32045021
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
    Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
    J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. 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]  

  • 11. Explicitly correlated composite thermochemistry of transition metal species.
    Bross DH; Hill JG; Werner HJ; Peterson KA
    J Chem Phys; 2013 Sep; 139(9):094302. PubMed ID: 24028112
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?
    Varandas AJC
    Phys Chem Chem Phys; 2021 Apr; 23(14):8717-8730. PubMed ID: 33876031
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Ionization energies of metallocenes: a coupled cluster study of cobaltocene.
    Aðalsteinsson HM; Bjornsson R
    Phys Chem Chem Phys; 2023 Feb; 25(6):4570-4587. PubMed ID: 36723003
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Basis set convergence of post-CCSD contributions to molecular atomization energies.
    Karton A; Taylor PR; Martin JM
    J Chem Phys; 2007 Aug; 127(6):064104. PubMed ID: 17705585
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies.
    Feller D
    J Chem Phys; 2013 Feb; 138(7):074103. PubMed ID: 23444993
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods.
    Nagy PR; Kállay M
    J Chem Theory Comput; 2019 Oct; 15(10):5275-5298. PubMed ID: 31465219
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
    Dutta NN; Patkowski K
    J Chem Theory Comput; 2018 Jun; 14(6):3053-3070. PubMed ID: 29772176
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Accurate prediction of norbornadiene cycle enthalpies by DLPNO-CCSD(T
    Dorofeeva OV
    J Comput Chem; 2020 Oct; 41(27):2352-2364. PubMed ID: 32798279
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 7.