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Page, Alister J.

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Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ 96 89 0
Structure and absorption in C₆₀-zinc tetra-phenylporphyrin composite materials: a computational study 2 2 0
Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation 30 20 0
Ab initio electronic and rovibrational structure of MgH₂²⁺ 93 88 0
Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations 25 20 0
Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods 58 47 0
3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations. 233 185 4
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations 36 29 0
Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition 64 58 0
Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations 58 50 0
Molecular dynamics simulation of the low-temperature partial oxidation of CH4 128 99 0
The influence of magnetic moment on carbon nanotube nucleation 9 6 0
Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation 13 9 0
Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces 42 41 0
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra 60 39 0
Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion 1 1 0
Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations 39 31 0
Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene 0 0 0
Trends in low-lying electronic states of XH₂ (X = Li, Na, K) 50 45 0
Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides 317 246 56
Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂ 135 131 0
Assessment of the density functional tight binding method for protic ionic liquids 49 40 2
Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex 86 83 0
Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates 44 40 0
Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ 110 104 0
Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface 86 70 0
General H₂ activation modes for Lewis acid-transition metal bifunctional catalysts 10 6 0
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids 43 31 0
Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations 1 1 0
Structural and energetic trends in Group-I and II hydrohelide cations 41 36 0
Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ 66 61 0
Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations 74 50 0
Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca 129 118 0
Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential 2 2 0
The ONIOM method and its applications 3 2 1
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