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 *

137 related articles for article (PubMed ID: 33576629)

  • 1. Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce
    Ning J; Truhlar DG
    J Chem Theory Comput; 2021 Mar; 17(3):1421-1434. PubMed ID: 33576629
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF
    Verma P; Varga Z; Truhlar DG
    J Phys Chem A; 2018 Mar; 122(9):2563-2579. PubMed ID: 29420033
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.
    Bao JL; Zhang X; Xu X; Truhlar DG
    Phys Chem Chem Phys; 2017 Feb; 19(8):5839-5854. PubMed ID: 28177019
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce).
    Kerridge A; Coates R; Kaltsoyannis N
    J Phys Chem A; 2009 Mar; 113(12):2896-905. PubMed ID: 19256474
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.
    Clavaguéra-Sarrio C; Vallet V; Maynau D; Marsden CJ
    J Chem Phys; 2004 Sep; 121(11):5312-21. PubMed ID: 15352824
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Computational Investigation of the Geometrical and Electronic Structures of VGe
    Tran VT; Nguyen MT; Tran QT
    J Phys Chem A; 2017 Oct; 121(40):7787-7796. PubMed ID: 28930457
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory.
    Adeyiga O; Suleiman O; Dandu NK; Odoh SO
    J Chem Phys; 2019 Oct; 151(13):134102. PubMed ID: 31594337
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.
    Ess DH; Cook TC
    J Phys Chem A; 2012 May; 116(20):4922-9. PubMed ID: 22578025
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.
    Bao JL; Odoh SO; Gagliardi L; Truhlar DG
    J Chem Theory Comput; 2017 Feb; 13(2):616-626. PubMed ID: 28001390
    [TBL] [Abstract][Full Text] [Related]  

  • 12. All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects.
    Kondo Y; Kobayashi M; Akama T; Noro T; Taketsugu T
    J Comput Chem; 2018 Jun; 39(16):964-972. PubMed ID: 29380861
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.
    Ghosh S; Sonnenberger AL; Hoyer CE; Truhlar DG; Gagliardi L
    J Chem Theory Comput; 2015 Aug; 11(8):3643-9. PubMed ID: 26574447
    [TBL] [Abstract][Full Text] [Related]  

  • 14. State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine.
    Zhou C; Gagliardi L; Truhlar DG
    Phys Chem Chem Phys; 2019 Jul; 21(25):13486-13493. PubMed ID: 31204766
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies.
    Gopakumar G; Abe M; Das BP; Hada M; Hirao K
    J Chem Phys; 2010 Sep; 133(12):124317. PubMed ID: 20886942
    [TBL] [Abstract][Full Text] [Related]  

  • 16. All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH.
    Kondo Y; Goto Y; Kobayashi M; Akama T; Noro T; Taketsugu T
    Phys Chem Chem Phys; 2020 Dec; 22(46):27157-27162. PubMed ID: 33226051
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Multi-state pair-density functional theory.
    Bao JJ; Zhou C; Varga Z; Kanchanakungwankul S; Gagliardi L; Truhlar DG
    Faraday Discuss; 2020 Dec; 224(0):348-372. PubMed ID: 32940325
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.
    Mooßen O; Dolg M
    J Phys Chem A; 2016 Jun; 120(22):3966-74. PubMed ID: 27203481
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states.
    Villaume S; Daniel C; Strich A; Perera SA; Bartlett RJ
    J Chem Phys; 2005 Jan; 122(4):44313. PubMed ID: 15740254
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Spin-Crossing in an Organometallic Pt-Benzene Complex.
    Granatier J; Dubecký M; Lazar P; Otyepka M; Hobza P
    J Chem Theory Comput; 2013 Mar; 9(3):1461-8. PubMed ID: 26587608
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.