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 *

111 related articles for article (PubMed ID: 36917759)

  • 1. Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids.
    Desmarais JK; Boccuni A; Flament JP; Kirtman B; Erba A
    J Chem Theory Comput; 2023 Mar; 19(6):1853-1863. PubMed ID: 36917759
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method.
    Desmarais JK; Erba A; Flament JP; Kirtman B
    J Chem Theory Comput; 2021 Aug; 17(8):4712-4732. PubMed ID: 34286577
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential.
    Kim I; Lee YS
    J Chem Phys; 2014 Oct; 141(16):164104. PubMed ID: 25362269
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules.
    Maschio L; Kirtman B
    J Chem Theory Comput; 2020 Jan; 16(1):340-353. PubMed ID: 31790235
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation.
    Desmarais JK; Erba A; Flament JP; Kirtman B
    J Chem Theory Comput; 2021 Aug; 17(8):4697-4711. PubMed ID: 34288690
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Higher order alchemical derivatives from coupled perturbed self-consistent field theory.
    Lesiuk M; Balawender R; Zachara J
    J Chem Phys; 2012 Jan; 136(3):034104. PubMed ID: 22280741
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.
    Neese F
    J Chem Phys; 2007 Oct; 127(16):164112. PubMed ID: 17979324
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange.
    Verma P; Autschbach J
    J Chem Theory Comput; 2013 Feb; 9(2):1052-67. PubMed ID: 26588748
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Closed-shell coupled-cluster theory with spin-orbit coupling.
    Wang F; Gauss J; van Wüllen C
    J Chem Phys; 2008 Aug; 129(6):064113. PubMed ID: 18715057
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer.
    Lacivita V; Rèrat M; Orlando R; Ferrero M; Dovesi R
    J Chem Phys; 2012 Mar; 136(11):114101. PubMed ID: 22443743
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling.
    Verma P; Autschbach J
    J Chem Theory Comput; 2013 Apr; 9(4):1932-48. PubMed ID: 26583544
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Spin-orbit and electron correlation effects on the structure of EF3 (E = I, At, and element 117).
    Kim H; Choi YJ; Lee YS
    J Phys Chem B; 2008 Dec; 112(50):16021-9. PubMed ID: 19367904
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Relativistic two-component formulation of time-dependent current-density functional theory: application to the linear response of solids.
    Romaniello P; de Boeij PL
    J Chem Phys; 2007 Nov; 127(17):174111. PubMed ID: 17994811
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF
    Haase PAB; Repisky M; Komorovsky S; Bendix J; Sauer SPA
    Chemistry; 2018 Apr; 24(20):5124-5133. PubMed ID: 29027277
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects.
    Demissie TB
    J Chem Phys; 2017 Nov; 147(17):174301. PubMed ID: 29117685
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods.
    Armbruster MK; Weigend F; van Wüllen C; Klopper W
    Phys Chem Chem Phys; 2008 Apr; 10(13):1748-56. PubMed ID: 18350180
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level.
    Stopkowicz S; Gauss J
    J Chem Phys; 2011 Feb; 134(6):064114. PubMed ID: 21322668
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
    Arbuznikov AV; Vaara J; Kaupp M
    J Chem Phys; 2004 Feb; 120(5):2127-39. PubMed ID: 15268351
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods.
    Koseki S; Matsunaga N; Asada T; Schmidt MW; Gordon MS
    J Phys Chem A; 2019 Mar; 123(12):2325-2339. PubMed ID: 30817150
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
    Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL
    Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.