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Page, Alister J.

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Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂ 133 129 0
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids 40 28 0
Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods 56 46 0
Ab initio electronic and rovibrational structure of MgH₂²⁺ 93 88 0
Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ 64 59 0
Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition 18 15 0
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations 20 15 0
Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides 314 243 55
Trends in low-lying electronic states of XH₂ (X = Li, Na, K) 49 44 0
Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates 28 24 0
3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations. 212 173 4
Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations 30 23 0
Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations 24 19 0
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra 57 36 0
Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ 109 103 0
Structural and energetic trends in Group-I and II hydrohelide cations 39 34 0
Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations 68 44 0
Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation 26 18 0
Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces 42 41 0
Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex 84 83 0
Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ 94 89 0
Molecular dynamics simulation of the low-temperature partial oxidation of CH4 125 97 0
Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface 57 42 0
Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca 126 116 0
Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations 18 12 0
Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation 2 1 0
General H₂ activation modes for Lewis acid-transition metal bifunctional catalysts 4 3 0
The influence of magnetic moment on carbon nanotube nucleation 5 5 0
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