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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.
- 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.
Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation
- 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.
Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion
- Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, 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.
Defect Engineering for Photocatalysis: From Ternary to Perovskite Oxynitrides
- Brown, Joshua J., Ke, Zhuofeng, Ma, Tianyi, 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 d(0) metal oxide photocatalysts
- 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.
Reaction pathways in the solid state and the Hubbard U correction
- Brown, Joshua J., Page, Alister J.
- 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.
- Ding, Li Ping, McLean, Ben, Xu, Ziwei, Kong, Xiao, Hedman, Daniel, Qiu, Lu, Page, Alister J., Ding, Feng
Chiral-selective carbon nanotube etching with ammonia: a quantum chemical investigation
- Eveleens, Clothilde A., Hijikata, Yuh, Irle, Stephan, Page, Alister J.
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