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Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

Density functional tight binding-based free energy simulations in the DFTB plus program

Surface electronic structure calculations using the MBJLDA potential: application to Si(111) 2 3 1

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol

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