Assessment of the density functional tight binding method for protic ionic liquids

- Addicoat, Matthew A., Stefanovic, Ryan, Webber, Grant B., Atkin, Rob, Page, Alister J.

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

- Addicoat, Matthew A., Fukuoka, Syou, Page, Alister J., Irle, Stephan

Hybrid low-dimensional carbon allotropes formed in gas phase

- Ahmad, Saeed, Mustonen, Kimmo, McLean, Ben, Jiang, Hua, Zhang, Qiang, Hussain, Aqeel, Khan, Abu Taher, Ding, Er-Xiong, Liao, Yongping, Wei, Nan, Monazam, Mohammad R. A., Nasibulin, Albert G., Kotakoski, Jani, Page, Alister J., Kauppinen, Esko I.

Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion

- Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.

Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene

- Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Page, Alister J.

Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation

- Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.

High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials

- Baker, Sophie, Pagotto, Joshua, Duignan, Timothy T., Page, Alister J.

Hofmeister effects influence bulk nanostructure in a protic ionic liquid

- Bourke, Thomas, Gregory, Kasimir P., Page, Alister J.

Vacancy diffusion barriers in TaON and Ta₃N₅ water-splitting photocatalysts

- Bown, Joshua J., Page, Alister J.

Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations

- Brown, Joshua J., Ke, Zhuofeng, Geng, Wei, Page, Alister J.

The Hubbard-U correction and optical properties of d⁰ metal oxide photocatalysts

- Brown, Joshua J., Page, Alister J.

Affinities of solvated rare earth cations with collectors and mineral interfaces: A density functional theory investigation

- Brown, Joshua J., Page, Alister J.

Reaction pathways in the solid state and the Hubbard U correction

- Brown, Joshua J., Page, Alister J.

Anion ordering and vacancy defects in niobium perovskite oxynitrides

- Brown, Joshua J., Shao, Youxiang, Ke, Zhuofeng, Page, Alister J.

Defect Engineering for Photocatalysis: From Ternary to Perovskite Oxynitrides

- Brown, Joshua J., Ke, Zhuofeng, Ma, Tianyi, Page, Alister J.

Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface

- Carstens, Timo, Gustus, René, Höfft, Oliver, Borisenko, Natalia, Endres, Frank, Li, Hua, Wood, Ross J., Page, Alister J., Atkin, Rob

Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations

- Chandrakumar, K. R. S., Page, Alister J., Irle, Stephan, Morokuma, Keiji

Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential

- Chen, Zhengfei, McLean, Ben, Ludwig, Michael, Stefanovic, Ryan, Warr, Gregory G., Webber, Grant B., Page, Alister J., Atkin, Rob

The ONIOM method and its applications

- Chung, Lung Wa, Sameera, W. M. C., Li, Hai-Bei, Ding, Lina, Morokuma, Keiji, Ramozzi, Romain, Page, Alister J., Hatanaka, Miho, Petrova, Galina P., Harris, Travis V., Li, Xin, Ke, Zhuofeng, Liu, Fengyi

Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation

- Dar, Tajwar, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.