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 *

197 related articles for article (PubMed ID: 33599491)

  • 1. Benchmarking Magnetizabilities with Recent Density Functionals.
    Lehtola S; Dimitrova M; Fliegl H; Sundholm D
    J Chem Theory Comput; 2021 Mar; 17(3):1457-1468. PubMed ID: 33599491
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities.
    Schattenberg CJ; Wodyński A; Åström H; Sundholm D; Kaupp M; Lehtola S
    J Phys Chem A; 2023 Dec; 127(51):10896-10907. PubMed ID: 38100678
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.
    Lutnaes OB; Teale AM; Helgaker T; Tozer DJ; Ruud K; Gauss J
    J Chem Phys; 2009 Oct; 131(14):144104. PubMed ID: 19831430
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.
    Furness JW; Verbeke J; Tellgren EI; Stopkowicz S; Ekström U; Helgaker T; Teale AM
    J Chem Theory Comput; 2015 Sep; 11(9):4169-81. PubMed ID: 26575912
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level.
    Gauss J; Ruud K; Kállay M
    J Chem Phys; 2007 Aug; 127(7):074101. PubMed ID: 17718600
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals.
    Kupka T
    Magn Reson Chem; 2009 Aug; 47(8):674-83. PubMed ID: 19431153
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
    Teale AM; Lutnæs OB; Helgaker T; Tozer DJ; Gauss J
    J Chem Phys; 2013 Jan; 138(2):024111. PubMed ID: 23320672
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.
    Shao Y; Mei Y; Sundholm D; Kaila VRI
    J Chem Theory Comput; 2020 Jan; 16(1):587-600. PubMed ID: 31815476
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model.
    Ferrighi L; Marchesan D; Ruud K; Frediani L; Coriani S
    J Chem Phys; 2005 Nov; 123(20):204104. PubMed ID: 16351237
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Non-perturbative calculation of molecular magnetic properties within current-density functional theory.
    Tellgren EI; Teale AM; Furness JW; Lange KK; Ekström U; Helgaker T
    J Chem Phys; 2014 Jan; 140(3):034101. PubMed ID: 25669357
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level.
    Johansson MP; Swart M
    J Chem Theory Comput; 2010 Nov; 6(11):3302-11. PubMed ID: 26617084
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM; Coriani S; Helgaker T
    J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory.
    Windom ZW; Perera A; Bartlett RJ
    J Chem Phys; 2022 Mar; 156(9):094107. PubMed ID: 35259910
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Investigation of the Structural and Thermochemical Properties of [2.2.2]-Bicyclooctadiene Photoswitches.
    Hillers-Bendtsen AE; Quant M; Moth-Poulsen K; Mikkelsen KV
    J Phys Chem A; 2021 Dec; 125(48):10330-10339. PubMed ID: 34809434
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Closed-shell paramagnetic porphyrinoids.
    Valiev RR; Fliegl H; Sundholm D
    Chem Commun (Camb); 2017 Aug; 53(71):9866-9869. PubMed ID: 28825092
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes.
    Reimann M; Kaupp M
    J Chem Theory Comput; 2022 Dec; 18(12):7442-7456. PubMed ID: 36417564
    [TBL] [Abstract][Full Text] [Related]  

  • 19. State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximations.
    Bozkaya U; Soydaş E; Filiz B
    J Comput Chem; 2020 Mar; 41(8):769-779. PubMed ID: 31837038
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
    Nozirov F; Kupka T; Stachów M
    J Chem Phys; 2014 Apr; 140(14):144303. PubMed ID: 24735295
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.