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Journal Abstract Search

260 related items for PubMed ID: 15704237

  • 1. 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]

  • 2. Resonance and aromaticity: an ab initio valence bond approach.
    Rashid Z, van Lenthe JH, Havenith RW.
    J Phys Chem A; 2012 May 17; 116(19):4778-88. PubMed ID: 22559175
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  • 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
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  • 4. 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]

  • 5. A valence bond study of the low-lying states of the NF molecule.
    Su P, Wu W, Shaik S, Hiberty PC.
    Chemphyschem; 2008 Jul 14; 9(10):1442-52. PubMed ID: 18509836
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  • 6. 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]

  • 7. 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
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  • 13. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.
    Sharir-Ivry A, Crown HA, Wu W, Shurki A.
    J Phys Chem A; 2008 Mar 20; 112(11):2489-96. PubMed ID: 18293950
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  • 15. Ab initio calculation of the NH(3sigma-)-NH(3sigma-) interaction potentials in the quintet, triplet, and singlet states.
    Dhont GS, van Lenthe JH, Groenenboom GC, van der Avoird A.
    J Chem Phys; 2005 Nov 08; 123(18):184302. PubMed ID: 16292903
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  • 18. Lewis-based valence bond scheme: application to the allyl cation.
    Linares M, Braïda B, Humbel S.
    J Phys Chem A; 2006 Feb 23; 110(7):2505-9. PubMed ID: 16480311
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  • 19. Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study.
    Gu J, Lin Y, Ma B, Wu W, Shaik S.
    J Chem Theory Comput; 2008 Dec 09; 4(12):2101-7. PubMed ID: 26620481
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