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Page, Alister J.

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Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates 22 18 0
Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations 12 10 0
Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca 122 113 0
Molecular dynamics simulation of the low-temperature partial oxidation of CH4 110 87 0
Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ 101 97 0
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations 7 6 0
Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations 9 8 0
Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations 48 33 0
Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex 79 79 0
Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ 81 79 0
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra 43 29 0
Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides 289 229 50
Structural and energetic trends in Group-I and II hydrohelide cations 31 30 0
Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ 57 54 0
Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition 0 0 0
Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces 39 38 0
Ab initio electronic and rovibrational structure of MgH₂²⁺ 87 83 0
Trends in low-lying electronic states of XH₂ (X = Li, Na, K) 46 41 0
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids 25 18 0
Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface 30 25 0
Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂ 128 125 0
3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations. 184 156 3
Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation 6 5 0
Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods 49 42 0
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