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 *

112 related articles for article (PubMed ID: 38198515)

  • 1. Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules.
    Zhang C; Lipparini F; Stopkowicz S; Gauss J; Cheng L
    J Chem Theory Comput; 2024 Jan; 20(2):787-798. PubMed ID: 38198515
    [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. 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]  

  • 4. 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]  

  • 5. 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]  

  • 6. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks.
    Feng X; Epifanovsky E; Gauss J; Krylov AI
    J Chem Phys; 2019 Jul; 151(1):014110. PubMed ID: 31272185
    [TBL] [Abstract][Full Text] [Related]  

  • 7. General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.
    Epifanovsky E; Zuev D; Feng X; Khistyaev K; Shao Y; Krylov AI
    J Chem Phys; 2013 Oct; 139(13):134105. PubMed ID: 24116550
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods.
    Cheng L
    J Chem Phys; 2015 Aug; 143(6):064301. PubMed ID: 26277132
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks.
    Nanda KD; Krylov AI
    J Chem Phys; 2015 Feb; 142(6):064118. PubMed ID: 25681898
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle-Particle Ladder Term.
    Ünal A; Bozkaya U
    J Chem Theory Comput; 2022 Mar; 18(3):1489-1500. PubMed ID: 35107297
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method.
    Zhang C; Zheng X; Liu J; Asthana A; Cheng L
    J Chem Phys; 2023 Dec; 159(24):. PubMed ID: 38153147
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Excitation Energies of UO
    Zhang S; Wang F
    J Phys Chem A; 2017 May; 121(20):3966-3975. PubMed ID: 28485938
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster.
    Koulias LN; Williams-Young DB; Nascimento DR; DePrince AE; Li X
    J Chem Theory Comput; 2019 Dec; 15(12):6617-6624. PubMed ID: 31618584
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian.
    DePrince AE; Sherrill CD
    J Chem Theory Comput; 2013 Jun; 9(6):2687-96. PubMed ID: 26583862
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.
    Boström J; Pitoňák M; Aquilante F; Neogrády P; Pedersen TB; Lindh R
    J Chem Theory Comput; 2012 Jun; 8(6):1921-8. PubMed ID: 26593826
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd.
    Peterson KA; Figgen D; Dolg M; Stoll H
    J Chem Phys; 2007 Mar; 126(12):124101. PubMed ID: 17411102
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.