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  1. 1
    Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General-Purpose Reactivity Indicator and the Radical Fukui Function

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  2. 2
    Computational Study on the Kinetics and Mechanism of Mn-PNP Pincer Complex Catalyzed Addition Reaction Between Benzyl Cyanide and Cinnamonitrile

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  3. 3
    Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator

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  4. 4
    A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12-20) clusters

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  5. 5
    Bond detectors for molecular dynamics simulations, Part I Hydrogen bonds

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  6. 6
    Bond Fukui indices comparison of frozen molecular orbital and finite differences through Mulliken populations

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