Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂

- Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki , Ellak I.

Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺

- Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki, Ellak I.

Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Ab initio electronic and rovibrational structure of MgH₂²⁺

- Page, Alister J., von Nagy-Felsobuki , Ellak I.

Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides

- Page, Alister J.

Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca

- Page, Alister J., von Nagy-Felsobuki , Ellak I.

Structural and energetic trends in Group-I and II hydrohelide cations

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Trends in low-lying electronic states of XH₂ (X = Li, Na, K)

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

- Page, Alister J., Moghtaderi, Behdad

Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods

- Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki, Ellak I.

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

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

Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations

- Page, Alister J., Wang, Ying, Li, Hai-Bei, Irle, Stephan, Morokuma, Keiji

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

- Page, Alister J., Chou, Chien-Pin, Pham, Buu Q., Witek, Henryk A., Irle, Stephan, Morokuma, Keiji

Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations

- Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji

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

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

Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates

- Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji

3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations.

- Page, Alister J., Elbourne, Aaron, Stefanovic, Ryan, Addicoat, Matthew A., Warr, Gregory G., Voïtchovsky, Kislon, Atkin, Rob