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 *

161 related articles for article (PubMed ID: 34314180)

  • 1. iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces.
    Lei Y; Suo B; Liu W
    J Chem Theory Comput; 2021 Aug; 17(8):4846-4859. PubMed ID: 34314180
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Localization of molecular orbitals: from fragments to molecule.
    Li Z; Li H; Suo B; Liu W
    Acc Chem Res; 2014 Sep; 47(9):2758-67. PubMed ID: 25019464
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Localization of molecular orbitals on fragments.
    Sax AF
    J Comput Chem; 2012 Jun; 33(17):1495-510. PubMed ID: 22522607
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems.
    Wang Q; Zou J; Xu E; Pulay P; Li S
    J Chem Theory Comput; 2019 Jan; 15(1):141-153. PubMed ID: 30481019
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
    Bao JJ; Truhlar DG
    J Chem Theory Comput; 2019 Oct; 15(10):5308-5318. PubMed ID: 31411880
    [TBL] [Abstract][Full Text] [Related]  

  • 6. iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces.
    Guo Y; Zhang N; Lei Y; Liu W
    J Chem Theory Comput; 2021 Dec; 17(12):7545-7561. PubMed ID: 34757746
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Local Hartree-Fock orbitals using a three-level optimization strategy for the energy.
    Høyvik IM; Jansik B; Kristensen K; Jørgensen P
    J Comput Chem; 2013 Jun; 34(15):1311-20. PubMed ID: 23456899
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space.
    Fuemmeler EG; Damle A; DiStasio RA
    J Chem Theory Comput; 2023 Dec; 19(23):8572-8586. PubMed ID: 37944142
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Local orbitals by minimizing powers of the orbital variance.
    Jansík B; Høst S; Kristensen K; Jørgensen P
    J Chem Phys; 2011 May; 134(19):194104. PubMed ID: 21599041
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Canonical form of the Hartree-Fock orbitals in open-shell systems.
    Plakhutin BN; Davidson ER
    J Chem Phys; 2014 Jan; 140(1):014102. PubMed ID: 24410216
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Maximum locality in occupied and virtual orbital spaces using a least-change strategy.
    Ziółkowski M; Jansík B; Jørgensen P; Olsen J
    J Chem Phys; 2009 Sep; 131(12):124112. PubMed ID: 19791857
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.
    Sayfutyarova ER; Sun Q; Chan GK; Knizia G
    J Chem Theory Comput; 2017 Sep; 13(9):4063-4078. PubMed ID: 28731706
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals.
    Zou J; Niu K; Ma H; Li S; Fang W
    J Phys Chem A; 2020 Oct; 124(40):8321-8329. PubMed ID: 32894939
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions.
    West AC; Schmidt MW; Gordon MS; Ruedenberg K
    J Chem Phys; 2013 Dec; 139(23):234107. PubMed ID: 24359352
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Koopmans' theorem in the restricted open-shell Hartree-Fock method. 1. A variational approach.
    Plakhutin BN; Davidson ER
    J Phys Chem A; 2009 Nov; 113(45):12386-95. PubMed ID: 19459641
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an example.
    Junquera-Hernández JM; Pitarch-Ruiz J; Sánchez-Marín J; Evangelisti S; Maynau D
    J Comput Chem; 2005 Sep; 26(12):1254-62. PubMed ID: 15965970
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient.
    Lehtola S
    J Chem Theory Comput; 2019 Mar; 15(3):1593-1604. PubMed ID: 30653322
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Fully variational incremental CASSCF.
    Dang DK; Zimmerman PM
    J Chem Phys; 2021 Jan; 154(1):014105. PubMed ID: 33412860
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.
    Folkestad SD; Matveeva R; Høyvik IM; Koch H
    J Chem Theory Comput; 2022 Aug; 18(8):4733-4744. PubMed ID: 35856495
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A cautionary tale: Problems in the valence-CASSCF description of the ground state (X
    Xu LT; Dunning TH
    J Chem Phys; 2020 Sep; 153(11):114113. PubMed ID: 32962390
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.