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254 related items for PubMed ID: 34615356

  • 1. N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations.
    Chen Z, Song J, Chen X, Zhou C, Wu W.
    Acc Chem Res; 2021 Oct 19; 54(20):3895-3905. PubMed ID: 34615356
    [Abstract] [Full Text] [Related]

  • 2. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method.
    Chen X, Chen Z, Wu W.
    J Chem Phys; 2014 Nov 21; 141(19):194113. PubMed ID: 25416880
    [Abstract] [Full Text] [Related]

  • 3. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.
    Chen Z, Chen X, Wu W.
    J Chem Phys; 2013 Apr 28; 138(16):164119. PubMed ID: 23635123
    [Abstract] [Full Text] [Related]

  • 4. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method.
    Chen Z, Chen X, Wu W.
    J Chem Phys; 2013 Apr 28; 138(16):164120. PubMed ID: 23635124
    [Abstract] [Full Text] [Related]

  • 5. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory.
    Chen Z, Song J, Shaik S, Hiberty PC, Wu W.
    J Phys Chem A; 2009 Oct 29; 113(43):11560-9. PubMed ID: 19569658
    [Abstract] [Full Text] [Related]

  • 6. On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.
    Song L, Gao J.
    J Phys Chem A; 2008 Dec 18; 112(50):12925-35. PubMed ID: 18828577
    [Abstract] [Full Text] [Related]

  • 7. XMVB: a program for ab initio nonorthogonal valence bond computations.
    Song L, Mo Y, Zhang Q, Wu W.
    J Comput Chem; 2005 Apr 15; 26(5):514-21. PubMed ID: 15704237
    [Abstract] [Full Text] [Related]

  • 8. Ab initio valence bond theory: A brief history, recent developments, and near future.
    Chen Z, Wu W.
    J Chem Phys; 2020 Sep 07; 153(9):090902. PubMed ID: 32891101
    [Abstract] [Full Text] [Related]

  • 9. Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling.
    Lin X, Liu X, Ying F, Chen Z, Wu W.
    J Chem Phys; 2018 Jul 28; 149(4):044112. PubMed ID: 30068198
    [Abstract] [Full Text] [Related]

  • 10. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J.
    J Phys Condens Matter; 2008 Feb 13; 20(6):060301. PubMed ID: 21693862
    [Abstract] [Full Text] [Related]

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  • 13. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane.
    Valero R, Song L, Gao J, Truhlar DG.
    J Chem Theory Comput; 2009 Jan 01; 5(1):1-22. PubMed ID: 20047005
    [Abstract] [Full Text] [Related]

  • 14. Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.
    Mo Y, Song L, Lin Y.
    J Phys Chem A; 2007 Aug 30; 111(34):8291-301. PubMed ID: 17655207
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  • 18. Chemical bonding: the orthogonal valence-bond view.
    Sax AF.
    Int J Mol Sci; 2015 Apr 21; 16(4):8896-933. PubMed ID: 25906476
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  • 19. Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.
    Chen Z, Chen X, Ying F, Gu J, Zhang H, Wu W.
    J Chem Phys; 2014 Oct 07; 141(13):134118. PubMed ID: 25296795
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