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1903 related items for PubMed ID: 20165761

  • 1. The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density.
    Varadwaj PR, Marques HM.
    Phys Chem Chem Phys; 2010 Mar 07; 12(9):2126-38. PubMed ID: 20165761
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  • 2. DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.
    Varadwaj PR, Cukrowski I, Marques HM.
    J Phys Chem A; 2008 Oct 23; 112(42):10657-66. PubMed ID: 18823109
    [Abstract] [Full Text] [Related]

  • 3. DFT-B3LYP, NPA-, and QTAIM-based study of the physical properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) complexes.
    Varadwaj PR, Varadwaj A, Marques HM.
    J Phys Chem A; 2011 Jun 09; 115(22):5592-601. PubMed ID: 21568260
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  • 4. Experimental bond critical point and local energy density properties determined for Mn-O, Fe-O, and Co-O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic metal complexes: comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides.
    Gibbs GV, Downs RT, Cox DF, Rosso KM, Ross NL, Kirfel A, Lippmann T, Morgenroth W, Crawford TD.
    J Phys Chem A; 2008 Sep 18; 112(37):8811-23. PubMed ID: 18714960
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  • 5. Supramolecular silanol chemistry in the gas phase. Topological (AIM) and population (NBO) analyses of hydrogen-bonded complexes between H3SiOH and selected O- and N-acceptor molecules.
    Beckmann J, Grabowsky S.
    J Phys Chem A; 2007 Mar 15; 111(10):2011-9. PubMed ID: 17305322
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  • 6. Linear M[triple bond]E-Me versus bent M-E-Me: bonding analysis in heavier metal-ylidyne complexes [(Cp)(CO)2M[triple bond]EMe] and metallo-ylidenes [(Cp)(CO)3M-EMe] (M = Cr, Mo, W; E = Si, Ge, Sn, Pb).
    Pandey KK, Lledós A.
    Inorg Chem; 2009 Apr 06; 48(7):2748-59. PubMed ID: 19256519
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  • 9. Oxophlorin and metallooxophlorin radicals--DFT studies.
    Szterenberg L, Latos-Grazyński L, Wojaczyński J.
    Chemphyschem; 2002 Jul 02; 3(7):575-83. PubMed ID: 12503158
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  • 13. Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities.
    Gibbs GV, Cox DF, Crawford TD, Rosso KM, Ross NL, Downs RT.
    J Chem Phys; 2006 Feb 28; 124(8):084704. PubMed ID: 16512733
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  • 15. Do penta- and decaphospha analogues of lithocene anion and beryllocene exist? Analysis of stability, structure, and bonding by hybrid density functional study.
    Malar EJ.
    Inorg Chem; 2003 Jun 16; 42(12):3873-83. PubMed ID: 12793825
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  • 16. Electronic structure of linear thiophenolate-bridged heteronuclear complexes [LFeMFeL](n)(+) (M = Cr, Co, Fe; n = 1-3): a combination of kinetic exchange interaction and electron delocalization.
    Chibotaru LF, Girerd JJ, Blondin G, Glaser T, Wieghardt K.
    J Am Chem Soc; 2003 Oct 15; 125(41):12615-30. PubMed ID: 14531706
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  • 17. Evidence for the involvement of 5f orbitals in the bonding and reactivity of organometallic actinide compounds: thorium(IV) and uranium(IV) bis(hydrazonato) complexes.
    Cantat T, Graves CR, Jantunen KC, Burns CJ, Scott BL, Schelter EJ, Morris DE, Hay PJ, Kiplinger JL.
    J Am Chem Soc; 2008 Dec 24; 130(51):17537-51. PubMed ID: 19053455
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  • 18. The nature of the chemical bond revisited: an energy-partitioning analysis of nonpolar bonds.
    Kovács A, Esterhuysen C, Frenking G.
    Chemistry; 2005 Mar 04; 11(6):1813-25. PubMed ID: 15672434
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  • 19. Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.
    Farrugia LJ, Senn HM.
    J Phys Chem A; 2010 Dec 30; 114(51):13418-33. PubMed ID: 21182291
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  • 20. Topological analysis and charge density studies of an alpha-diimine macrocyclic complex of cobalt(II)--a combined experimental and theoretical study.
    Lee JJ, Lee GH, Wang Y.
    Chemistry; 2002 Apr 15; 8(8):1821-32. PubMed ID: 12007092
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