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Page, Alister J.

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Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations 2 2 0
Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces 35 34 0
Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations 6 6 0
Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ 54 51 0
Molecular dynamics simulation of the low-temperature partial oxidation of CH4 92 76 0
Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates 12 11 0
Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations 16 12 0
Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface 8 8 0
Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods 34 34 0
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations 2 2 0
Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides 265 209 49
Ab initio electronic and rovibrational structure of MgH₂²⁺ 81 79 0
Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex 75 75 0
Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca 109 105 0
Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ 77 76 0
Trends in low-lying electronic states of XH₂ (X = Li, Na, K) 33 33 0
Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂ 118 116 0
Structural and energetic trends in Group-I and II hydrohelide cations 31 30 0
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra 13 13 0
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids 11 11 0
Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ 91 90 0
3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations. 143 131 3
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