Validation of DFT-Based Methods for Pred
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Dr. Karen Hemelsoet; Dr. Freija De Vleeschouwer; Prof. Dr. Veronique Van Speybro
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Article
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2011
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John Wiley and Sons
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English
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We present a validation of computationally efficient density functional-based methods for the reproduction of relative bond dissociation energies of large polyaromatic hydrocarbons. Through the calculation of intrinsic radical stabilities and the computation of spin densities, the extent of delocali