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1. Are Stone-Wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes?


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2. La-2@C-72 and Sc-2@C-72: Computational characterizations


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3. Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums


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4. MNDO


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5. MNDOd


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6. An ab initio study resulting in a greater understanding of the HSAB principle


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7. A Hierarchy of Homodesmotic Reactions for Thermochemistry

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2711007
http://www.ncbi.nlm.nih.gov/pubmed/19182999  
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8. Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters


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9. Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals


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10. Vinyl cations. Comparison of gas-phase thermodynamic and solvolysis data with ab initio MO calculations


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