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Chang, CD; Boone, AJ - Natural Bond Orbital PDF

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Chang, CD; Boone, AJ; Bartlett, RJ; Richards, NGI Toward a Computational Description of Nitrile Hydratase: Studies of the Ground State Bonding and Spin-Dependent Energetics of Mononuclear, Non-Heme Fe(III) Complexes INORG CHEM, 43 (2): 458-472 JAN 2004 Matos, MAR; Miranda, MS; Morais, VMF Thermochemical study of the cyanophenol isomers STRUCT CHEM, 15 (2): 103-116 APR 2004 Ratajczyk T, Pecul M, Sadlej J The nature of the rotational barriers in simple carbonyl compounds TETRAHEDRON 60 (1): 179-185 JAN 1 2004 Mayer, I; Salvador, P Overlap populations, bond orders and valences for ’fuzzy’ atoms CHEM PHYS LETT, 383 (3-4): 368-375 JAN 8 2004 Guerra, CF; Handgraaf, JW; Baerends, EJ; et al. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis J COMPUT CHEM, 25 (2): 189-210 JAN 30 2004 Knighton, WB; Miller, TM; Grimsrud, EP; et al. 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Chang, CD; Boone, AJ; Bartlett, RJ; Richards, NGI Guerra, CF; Handgraaf, JW; Baerends, EJ; et al. J PHYS CHEM A 107 (46): 9903-9909 NOV 20 2003.
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