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Journal Abstract Search

747 related items for PubMed ID: 17066501

  • 1. Bond order and valence indices: a personal account.
    Mayer I.
    J Comput Chem; 2007 Jan 15; 28(1):204-21. PubMed ID: 17066501
    [Abstract] [Full Text] [Related]

  • 2. Energy partitioning schemes.
    Mayer I.
    Phys Chem Chem Phys; 2006 Oct 28; 8(40):4630-46. PubMed ID: 17047759
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  • 4. Accounting for the differences in the structures and relative energies of the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I4 2+, the Se-I pi-bonded Se2I4 2+, and their higher-energy isomers by AIM, MO, NBO, and VB methodologies.
    Brownridge S, Crawford MJ, Du H, Harcourt RD, Knapp C, Laitinen RS, Passmore J, Rautiainen JM, Suontamo RJ, Valkonen J.
    Inorg Chem; 2007 Feb 05; 46(3):681-99. PubMed ID: 17257010
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  • 6. Toward a physical understanding of electron-sharing two-center bonds. I. General aspects.
    Bitter T, Ruedenberg K, Schwarz WH.
    J Comput Chem; 2007 Jan 15; 28(1):411-22. PubMed ID: 17143871
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  • 8. Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10.
    Lu WC, Wang CZ, Schmidt MW, Bytautas L, Ho KM, Ruedenberg K.
    J Chem Phys; 2004 Feb 08; 120(6):2638-51. PubMed ID: 15268407
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  • 9. Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton.
    Deyonker NJ, Peterson KA, Wilson AK.
    J Phys Chem A; 2007 Nov 08; 111(44):11383-93. PubMed ID: 17918918
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  • 10. Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?
    Clark AE, Sonnenberg JL, Hay PJ, Martin RL.
    J Chem Phys; 2004 Aug 08; 121(6):2563-70. PubMed ID: 15281854
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  • 12. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
    Valero R, Truhlar DG.
    J Phys Chem A; 2007 Sep 06; 111(35):8536-51. PubMed ID: 17691756
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  • 13. Electron density, exchange-correlation density, and bond characterization from the perspective of the valence-bond theory. II. Numerical results.
    Rincón L, Alvarellos JE, Almeida R.
    J Chem Phys; 2005 Jun 01; 122(21):214104. PubMed ID: 15974725
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  • 14. Valence bond theory for chemical dynamics.
    Truhlar DG.
    J Comput Chem; 2007 Jan 15; 28(1):73-86. PubMed ID: 17058184
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  • 15. Bond electron pair: its relevance and analysis from the quantum chemistry point of view.
    Malrieu JP, Guihéry N, Calzado CJ, Angeli C.
    J Comput Chem; 2007 Jan 15; 28(1):35-50. PubMed ID: 17109436
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  • 16. Partitioning of the molecular density matrix over atoms and bonds.
    Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M.
    J Chem Phys; 2010 Apr 28; 132(16):164111. PubMed ID: 20441262
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  • 17. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.
    Zhang L, Ying F, Wu W, Hiberty PC, Shaik S.
    Chemistry; 2009 Apr 28; 15(12):2979-89. PubMed ID: 19191241
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  • 18. Molecular structural formulas as one-electron density and hamiltonian operators: the VIF method extended.
    Alia JD.
    J Phys Chem A; 2007 Mar 29; 111(12):2307-18. PubMed ID: 17388324
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  • 20. Bond paths are not chemical bonds.
    Bader RF.
    J Phys Chem A; 2009 Sep 24; 113(38):10391-6. PubMed ID: 19722600
    [Abstract] [Full Text] [Related]

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