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Bown, Joshua J., Page, Alister J.. Royal Society of Chemistry; 2019. Vacancy diffusion barriers in TaON and Ta₃N₅ water-splitting photocatalysts.
Stefanovic, Ryan, Webber, Grant B., Page, Alister J.. Elsevier; 2019. Polymer solvation in choline chloride deep eutectic solvents modulated by the hydrogen bond donor.
Eveleens, Clothilde A., Hijikata, Yuh, Irle, Stephan, Page, Alister J.. American Chemical Society; 2016. Chiral-selective carbon nanotube etching with ammonia: a quantum chemical investigation.
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. American Chemical Society; 2015. The ONIOM method and its applications.
Chen, Zhengfei, McLean, Ben, Ludwig, Michael, Stefanovic, Ryan, Warr, Gregory G., Webber, Grant B., Page, Alister J., Atkin, Rob. American Chemical Society; 2016. Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential.
Li, Xinyu, Chiong, Raymond, Hu, Zhongyi, Page, Alister J.. Elsevier; 2023. A graph neural network model with local environment pooling for predicting adsorption energies.
Gregory, Kasimir P., Wanless, Erica J., Webber, Grant B., Craig, Vincent S. J., Page, Alister J.. Royal Society of Chemistry; 2021. The electrostatic origins of specific ion effects: Quantifying the Hofmeister series for anions.
Md Yusof, Enis Nadia, Latif, Muhammad A. M., Tahir, Mohamed I. M., Sakoff, Jennette A., Veerakumarasivam, Abhi, Page, Alister J., Tiekink, Edward R. T., Ravoof, Thahira B. S. A.. Elsevier; 2020. Homoleptic tin(IV) compounds containing tridentate ONS dithiocarbazate Schiff bases: synthesis, X-ray crystallography, DFT and cytotoxicity studies.
Mitchell, Izaac, Irle, Stephan, Page, Alister J.. A I P Publishing; 2016. A global reaction route mapping-based kinetic Monte Carlo algorithm.
Mitchell, Izaac, Irle, Stephan, Page, Alister J.. Royal Society of Chemistry; 2018. Inducing regioselective chemical reactivity in graphene with alkali metal intercalation.
Kimura, Ryuto, Hijikata, Yuh, Eveleens, Clothilde A., Page, Alister J., Irle, Stephan. Wiley-Blackwell Publishing; 2019. Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms.
Li, Yinwu, Hou, Cheng, Jiang, Jingxing, Zhang, Zhihan, Zhao, Cunyuan, Page, Alister J., Ke, Zhuofeng. American Chemical Society; 2016. General H₂ activation modes for Lewis acid-transition metal bifunctional catalysts.
McLean, Ben, Webber, Grant B., Page, Alister J.. American Chemical Society; 2019. Boron nitride nanotube nucleation during Ni-catalyzed boron oxide chemical vapor deposition.
Carstens, Timo, Gustus, René, Höfft, Oliver, Borisenko, Natalia, Endres, Frank, Li, Hua, Wood, Ross J., Page, Alister J., Atkin, Rob. American Chemical Society; 2014. Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface.
Mitchell, Izaac, Aradi, Balint, Page, Alister J.. Wiley-Blackwell; 2018. Density functional tight binding-based free energy simulations in the DFTB plus program.
Addicoat, Matthew A., Stefanovic, Ryan, Webber, Grant B., Atkin, Rob, Page, Alister J.. American Chemical Society; 2014. Assessment of the density functional tight binding method for protic ionic liquids.
Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.. John Wiley & Sons; 2015. Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation.
Stefanovic, Ryan, Ludwig, Michael, Webber, Grant B., Atkin, Rob, Page, Alister J.. Royal Society of Chemistry; 2017. Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor.
Page, Alister J., Saha, Supriya, Li, Hai-Bei, Irle, Stephan, Morokuma, Keiji. American Chemical Society; 2015. Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition.
Yusof, Enis Nadia Md., Ishak, Nurul N.M., Latif, Muhammad A. M., Tahir, Mohamed I. M., Sakoff, Jennette A., Page, Alister J., Tiekink, Edward R. T., Ravoof, Thahira B. S. A.. Springer; 2020. Selective cytotoxicity of organotin(IV) compounds with 2,3-dihydroxybenzyldithiocarbazate Schiff bases.
Md Yusof, Enis Nadia, Tiekink, Edward R. T., Jotani, Mukesh M., Simone, Michela I., Page, Alister J., Begum, Thahira B. S. A.. Elsevier; 2018. Synthesis, characterisation and structure determination of 3-[(1Z)-{2-[bis({[(2-methylphenyl)methyl]sulfanyl})methylidene]hydrazin-1-ylidene}methyl]benzene-1,2-diol.
Stefanovic, Ryan, Webber, Grant B., Page, Alister J.. AIP Publishing; 2018. Nanostructure of propylammonium nitrate in the presence of poly(ethylene oxide) and halide salts.
Nadia Md Yusof, Enis, Latif, Muhammad A. M., Tahir, Mohamed I. M., Sakoff, Jennette A., Simone, Michela I., Page, Alister J., Veerakumarasivam, Abhi, Tiekink, Edward R. T., Ravoof, Thahira B. S. A.. MDPI AG; 2019. o-Vanillin derived schiff bases and their organotin(IV) compounds: synthesis, structural characterisation, in-silico studies and cytotoxicity.
Gregory, Kasimir P., Elliott, Gareth R., Wanless, Erica J., Webber, Grant B., Page, Alister J.. Nature Publishing Group; 2022. A Quantum Chemical Molecular Dynamics Repository of Solvated Ions.
Chandrakumar, K. R. S., Page, Alister J., Irle, Stephan, Morokuma, Keiji. American Chemical Society; 2013. Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations.
Page, Alister J., Moghtaderi, Behdad. American Chemical Society; 2009. Molecular dynamics simulation of the low-temperature partial oxidation of CH4.
Yusof, Enis Nadia Md, Azam, Mohammad, Sirat, Siti Syaida, Ravoof, Thahira B. S. A., Page, Alister J., Veerakumarasivam, Abhi, Karunakaran, Thiruventhan, Razali, Mohd Rizal. Hindawi; 2022. Dithiocarbazate Ligand-Based Cu(II), Ni(II), and Zn(II) Complexes: Synthesis, Structural Investigations, Cytotoxicity, DNA Binding, and Molecular Docking Studies.
Brown, Joshua J., Ke, Zhuofeng, Geng, Wei, Page, Alister J.. American Chemical Society; 2018. Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations.
Page, Alister J., von Nagy-Felsobuki, Ellak I.. Taylor & Francis; 2007. Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺.
Page, Alister J., von Nagy-Felsobuki, Ellak I.. Springer; 2009. Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex.
Mitchell, Izaac, Page, Alister J.. Elsevier; 2015. Structure and absorption in C₆₀-zinc tetra-phenylporphyrin composite materials: a computational study.
Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Page, Alister J.. Elsevier; 2015. Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene.
Li, Xinyu, Chiong, Raymond, Hu, Zhongyi, Cornforth, David, Page, Alister J.. American Chemical Society; 2019. Improved representations of heterogeneous carbon reforming catalysis using machine learning.
Li, Xinyu, Chiong, Raymond, Page, Alister J.. American Chemical Society; 2021. Group and period-based representations for improved machine learning prediction of heterogeneous alloy catalysts.
Wang, Ying, Page, Alister J., Li, Hai-Bei, Qian, Hu-Jun, Jiao, Meng-gai, Wu, Zhi-Jian, Morokuma, Keiji, Irle, Stephan. Royal Society of Chemistry; 2014. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.
Dar, Tajwar, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.. Springer; 2016. Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation.
Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji. American Chemical Society; 2013. Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations.
Gregory, Kasimir P., Elliott, Gareth R., Robertson, Hayden, Kumar, Anand, Wanless, Erica J., Webber, Grant B., Craig, Vincent S.J., Andersson, Gunther G., Page, Alister J.. Royal Society of Chemistry; 2022. Understanding specific ion effects and the Hofmeister series.
Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.. American Chemical Society; 2015. Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion.
Page, Alister J., von Nagy-Felsobuki, Ellak I.. Elsevier; 2008. Structural and energetic trends in Group-I and II hydrohelide cations.
Gregory, Kasimir P., Webber, Grant B., Wanless, Erica J., Page, Alister J.. American Chemical Society; 2019. Lewis strength determines specific-ion effects in aqueous and nonaqueous solvents.
Waite, Simone L., Karton, Amir, Chan, Bun, Page, Alister J.. John Wiley & Sons; 2021. Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions.
Waite, Simone L., Chan, Bun, Karton, Amir, Page, Alister J.. American Chemical Society (ACS); 2018. Accurate Thermochemical and Kinetic Stabilities of C84 Isomers.
Page, Alister J., von Nagy-Felsobuki, Ellak I.. American Chemical Society; 2007. Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces.
Page, Alister J., von Nagy-Felsobuki , Ellak I.. Royal Society of Chemistry; 2008. Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca.
Page, Alister J., Wang, Ying, Li, Hai-Bei, Irle, Stephan, Morokuma, Keiji. American Chemical Society; 2013. Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations.
McLean, Ben, Eveleens, Clothilde A., Mitchell, Izaac, Webber, Grant B., Page, Alister J.. Royal Society of Chemistry; 2017. Catalytic CVD synthesis of boron nitride and carbon nanomaterials - synergies between experiment and theory.
Md Yusof, Enis Nadia, Page, Alister J., Sakoff, Jennette A., Simone, Michela I., Veerakumarasivam, Abhi, Tiekink, Edward R. T., Ravoof, Thahira B. S. A.. Elsevier; 2020. Tin(IV) compounds of tridentate thiosemicarbazone Schiff bases: synthesis, characterization, in-silico analysis and in vitro cytotoxicity.
Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji. American Chemical Society; 2013. Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates.
Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki, Ellak I.. Elsevier BV; 2007. Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺.
Hussain, Aqeel, Ding, Er-Xiong, Mclean, Ben, Mustonen, Kimmo, Ahmad, Saeed, Tavakkoli, Mohammad, Page, Alister J., Zhang, Qiang, Kotakoski, Jani, Kauppinen, Esko I.. Royal Society of Chemistry (RSC); 2020. Scalable growth of single-walled carbon nanotubes with a highly uniform structure.
Addicoat, Matthew A., Fukuoka, Syou, Page, Alister J., Irle, Stephan. John Wiley & Sons; 2013. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids.
Eveleens, Clothilde A., Page, Alister J.. Royal Society of Chemistry; 2017. Effect of ammonia on chemical vapour deposition and carbon nanotube nucleation mechanisms.
Stefanovic, Ryan, Chen, Zhengfei, FitzGerald, Paul A., Warr, Gregory G., Atkin, Rob, Page, Alister J., Webber, Grant B.. Elsevier; 2019. Effect of halides on the solvation of poly(ethylene oxide) in the ionic liquid propylammonium nitrate.
Geng, Wei, Xiao, Jiantao, Brown, Joshua J., Page, Alister J., Ke, Zhuofeng. American Chemical Society; 2019. New phosphorene by phase combination with tunable electronic and mechanical properties.
Karton, Amir, Waite, Simone L., Page, Alister J.. American Chemical Society; 2019. Performance of DFT for C-₆₀ isomerization energies: a noticeable exception to Jacob's ladder.
Page, Alister J., von Nagy-Felsobuki, Ellak I.. Elsevier; 2009. Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺.
Yusof, Enis Nadia Md, Ravoof, Thahira B. S. A., Page, Alister J.. Elsevier; 2021. Cytotoxicity of Tin(IV)-based compounds: a review.
Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki , Ellak I.. Elsevier BV; 2006. Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂.
McLean, Ben, Webber, Grant B., Page, Alister J.. American Chemical Society; 2019. Boron nitride nanotube nucleation via network fusion during catalytic chemical vapor deposition.
Eveleens, Clothilde A., Page, Alister J.. American Chemical Society (ACS); 2019. Catalyst- and etchant-dependent mechanisms of single-walled carbon nanotube nucleation during chemical vapor deposition.
Page, Alister J.. Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides. 2008.
Page, Alister J., Mitchell, Izaac, Li, Hai-Bei, Wang, Ying, Jiao, Meng-gai, Irle, Stephan, Morokuma, Keiji. American Chemical Society; 2016. Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations.
McLean, Ben, Webber, Grant B., Page, Alister J.. American Chemical Society (ACS); 2018. Boron nitride nucleation mechanism during chemical vapor deposition.
Saha, Supriya, Page, Alister J.. Elsevier; 2016. The influence of magnetic moment on carbon nanotube nucleation.
Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki, Ellak I.. Royal Society of Chemistry; 2010. Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods.
Gregory, Kasimir P., Webber, Grant B., Wanless, Erica J., Page, Alister J.. Institute of Physics Publishing Ltd.; 2023. Decomposing Hofmeister effects on amino acid residues with symmetry adapted perturbation theory.
McLean, Ben, Webber, Grant B., Page, Alister J., . American Chemical Society; 2020. Energy and charge transfer at the Boron Nitride Nanotube - catalyst growth interface.
Ghose, Krishna K., Bayon, Alicia, Hinkley, Jim, Page, Alister J.. Royal Society of Chemistry; 2019. Electronic structure and high-temperature thermochemistry of BaZrO₃₋δ perovskite from first-principles calculations.
Mclean, Ben, Kauppinen, Esko I., Page, Alister J.. American Institute of Physics (AIP); 2021. Initial competing chemical pathways during floating catalyst chemical vapor deposition carbon nanotube growth.
Li, Hai-Bei, Page, Alister J., Hettich, Christian, Aradi, Bálint, Köhler, Chistof, Frauenheim, Thomas, Irle, Stephen, Morokuma, Keiji. Royal Society of Chemistry; 2014. Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations.
Page, Alister J., von Nagy-Felsobuki , Ellak I.. Elsevier; 2008. Ab initio electronic and rovibrational structure of MgH₂²⁺.
Eveleens, Clothilde A., Irle, Stephan, Page, Alister J.. Elsevier; 2019. How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth?.
Ghose, Krishna K., Bayon, Alicia, Page, Alister J.. American Chemical Society; 2020. Electronic structure and high-temperature thermochemistry of oxygen-deficient BaMO3 (M = Ti - Cu) perovskites.
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.. Wiley; 2020. Hybrid low-dimensional carbon allotropes formed in gas phase.
Brown, Joshua J., Shao, Youxiang, Ke, Zhuofeng, Page, Alister J.. Royal Society of Chemistry; 2021. Anion ordering and vacancy defects in niobium perovskite oxynitrides.
Page, Alister J., Elbourne, Aaron, Stefanovic, Ryan, Addicoat, Matthew A., Warr, Gregory G., Voïtchovsky, Kislon, Atkin, Rob. R.S.C. Publications; 2014. 3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations..
Ghose, Krishna K., Bayon, Alicia, Page, Alister J.. Elsevier; 2022. First-principles thermochemical properties of hexagonal and cubic phase BaMnO<inf>3</inf>.
Kumar, Anand, Craig, Vincent S. J., Page, Alister J., Webber, Grant B., Wanless, Erica J., Andersson, Gunther. Elsevier; 2022. Ion specificity in the measured concentration depth profile of ions at the Vapor-Glycerol interface.
Page, Alister J., Chou, Chien-Pin, Pham, Buu Q., Witek, Henryk A., Irle, Stephan, Morokuma, Keiji. RSC Publications; 2013. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra.
Waite, Simone L., Li, Hua, Page, Alister J.. American Chemical Society; 2018. NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents-The Role of the Hydrogen Bond Donor.
Baker, Sophie, Pagotto, Joshua, Duignan, Timothy T., Page, Alister J.. American Chemical Society; 2023. High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials.
Ding, Li Ping, McLean, Ben, Xu, Ziwei, Kong, Xiao, Hedman, Daniel, Qiu, Lu, Page, Alister J., Ding, Feng. American Chemical Society; 2022. Why Carbon Nanotubes Grow.
Page, Alister J., von Nagy-Felsobuki, Ellak I.. Elsevier; 2008. Trends in low-lying electronic states of XH₂ (X = Li, Na, K).
Bourke, Thomas, Gregory, Kasimir P., Page, Alister J.. Elsevier; 2023. Hofmeister effects influence bulk nanostructure in a protic ionic liquid.
Kumar, Anand, Craig, Vincent S. J., Robertson, Hayden, Page, Alister J., Webber, Grant B., Wanless, Erica J., Mitchell, Valerie D., Andersson, Gunther G.. American Chemical Society; 2023. Specific Ion Effects at the Vapor-Formamide Interface: A Reverse Hofmeister Series in Ion Concentration Depth Profiles.
Li, Xinyu, Chiong, Raymond, Hu, Zhongyi, Page, Alister J.. American Chemical Society (ACS); 2021. Low-Cost Pt Alloys for Heterogeneous Catalysis Predicted by Density Functional Theory and Active Learning.
Brown, Joshua J., Ke, Zhuofeng, Ma, Tianyi, Page, Alister J.. Wiley-Blackwell; 2020. Defect Engineering for Photocatalysis: From Ternary to Perovskite Oxynitrides.
Li, Xinyu, Shi, Javen Qinfeng, Page, Alister J.. American Chemical Society; 2023. Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning.
Brown, Joshua J., Page, Alister J.. AIP; 2021. Reaction pathways in the solid state and the Hubbard U correction.
Brown, Joshua J., Page, Alister J.. American Institute of Physics (AIP); 2020. The Hubbard-U correction and optical properties of d⁰ metal oxide photocatalysts.
Brown, Joshua J., Page, Alister J.. Elsevier; 2024. Affinities of solvated rare earth cations with collectors and mineral interfaces: A density functional theory investigation.
Ingall, J. E., Linscott, Edward, Colonna, Nicola, Page, Alister J., Keast, Vicki J.. American Chemical Society; 2024. Accurate and Efficient Computation of the Fundamental Bandgap of the Vacancy-Ordered Double Perovskite Cs2TiBr6.