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 *

120 related articles for article (PubMed ID: 35459315)

  • 1. Geometry optimizations with spinor-based relativistic coupled-cluster theory.
    Zheng X; Zhang C; Liu J; Cheng L
    J Chem Phys; 2022 Apr; 156(15):151101. PubMed ID: 35459315
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds.
    Cheng L
    J Chem Phys; 2019 Sep; 151(10):104103. PubMed ID: 31521080
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Analytic evaluation of energy first derivatives for spin-orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties.
    Liu J; Zheng X; Asthana A; Zhang C; Cheng L
    J Chem Phys; 2021 Feb; 154(6):064110. PubMed ID: 33588557
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals.
    Asthana A; Liu J; Cheng L
    J Chem Phys; 2019 Feb; 150(7):074102. PubMed ID: 30795663
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling.
    Wang F; Gauss J
    J Chem Phys; 2008 Nov; 129(17):174110. PubMed ID: 19045336
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals.
    Liu J; Shen Y; Asthana A; Cheng L
    J Chem Phys; 2018 Jan; 148(3):034106. PubMed ID: 29352798
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling.
    Wang F; Gauss J
    J Chem Phys; 2009 Oct; 131(16):164113. PubMed ID: 19894933
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling.
    Guo M; Cao Z; Wang Z; Wang F
    J Chem Phys; 2018 Jan; 148(4):044304. PubMed ID: 29390853
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac-Coulomb-Breit Hamiltonian.
    Zhang C; Cheng L
    J Phys Chem A; 2022 Jul; 126(27):4537-4553. PubMed ID: 35763592
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.
    Bozkaya U; Sherrill CD
    J Chem Phys; 2017 Jul; 147(4):044104. PubMed ID: 28764345
    [TBL] [Abstract][Full Text] [Related]  

  • 12. An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling.
    Liu J; Cheng L
    J Chem Phys; 2018 Apr; 148(14):144108. PubMed ID: 29655325
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements.
    Cao Z; Li Z; Wang F; Liu W
    Phys Chem Chem Phys; 2017 Feb; 19(5):3713-3721. PubMed ID: 28097277
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory.
    Datta D; Gauss J
    J Chem Theory Comput; 2019 Mar; 15(3):1572-1592. PubMed ID: 30698956
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Indirect NMR spin-spin coupling constants in diatomic alkali halides.
    Jaszuński M; Antušek A; Demissie TB; Komorovsky S; Repisky M; Ruud K
    J Chem Phys; 2016 Dec; 145(24):244308. PubMed ID: 28049325
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian.
    Halbert L; Vidal ML; Shee A; Coriani S; Severo Pereira Gomes A
    J Chem Theory Comput; 2021 Jun; 17(6):3583-3598. PubMed ID: 33944570
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling.
    Zhou X; Cao Z; Wang F
    J Chem Phys; 2019 Apr; 150(15):154114. PubMed ID: 31005096
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.
    Bozkaya U; Sherrill CD
    J Chem Phys; 2016 May; 144(17):174103. PubMed ID: 27155621
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.