Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids. - Matthew A. Addicoat; Syou Fukuoka; Alister J. Page; Stephan Irle (J. Comput. Chem., 2013)

Density functional tight binding-based free energy simulations in the DFTB+ program. - Izaac Mitchell; Bálint Aradi; Alister J. Page (J. Comput. Chem., 2018)

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. - Ryuto Kimura; Yuh Hijikata; Clothilde A. Eveleens; Alister J. Page; Stephan Irle (J. Comput. Chem., 2019)

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions. - Simone L. Waite; Amir Karton; Bun Chan; Alister J. Page (J. Comput. Chem., 2021)