58. Page, A. J., Mitchell, I., Li, H.-B., Wang, Y., Jiao, M.-G., Irle, S., Morokuma, K., “Spanning the ‘Parameter Space’ of chemical vapour deposition graphene growth with quantum chemical simulations”, Feature ArticleJournal of Physical Chemistry C, In press.

57. Saha, S., Page, A. J., “The influence of magnetic moment on carbon nanotube nucleation”, Carbon, 2016, 105, 136-143.

56. Dar, T., Shah, K., Moghtaderi, B., Page, A. J., “Formation of persistent organic pollutants from 2, 4, 5-trichlorothiophenol combustion: a density functional theory investigation”, Journal of Molecular Modelling, 2016, 22, 1-8.

55. Li, W., Hou, C., Jiang, J., Zhang, Z., Zhao, C., Page, A. J., Ke, Z., “General H2 Activation Modes for Lewis Acid-Transition MetalBifunctional Catalysts”, ACS Catalysis, 2016, 6, 1655-1662.

54. Chen, Z., McLean, B., Ludwig, M., Stefanovic, R., Warr, G. G., Webber, G. B., Page, A. J., Atkin, R., “Nanostructure of Deep Eutectic Solvents at the Graphite Electrode Interface as a Function of Potential”, Journal of Physical Chemistry C, 2016, 120, 2225-2233.


53. Ahubelem, N., Shah, K., Moghtaderi, B., Page, A. J., “Formation of BenzoFuran and Chlorobenzofuran from 1,3-Dichloropropene: A Quantum Chemical Investigation”, International Journal of Quantum Chemistry, 2015, 115, 1739-1745.

52. Ahubelem, N., Shah, K., Moghtaderi, B., Page, A. J., “Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene combustion”, Journal of Physical Chemistry A, 2015, 119, 9307-9316.

51. Jiao, M., Li, K., Guan, W., Wang, Y., Wu, Z., Page, A. J., Morokuma, K., “Crystalline Ni3C as both Carbon Source and Catalyst for Graphene Nucleation: A QM/MD Study”, Scientific Reports, 2015, 5, 12091.

50. Page, A. J., Saha, S., Li, H.-B., Irle, S., Morokuma, K., “Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition”, Journal of the American Chemical Society, 2015, 137, 9281-9288.

49. Chung, L. W., Sameera, W. M. C., Ramozzi, R., Page, A. J., Hatanaka, M., Petrova, G. M., Harris, T. V., Li, X., Ke, Z., Liu, F., Li, H.-B., Ding, L., Morokuma, K., “The ONIOM Method and its Applications”, Chemical Reviews, 2015, 115, 5678-5796.

48. Li, H., Atkin, R., Page, A. J., “Combined Friction Force Microscopy and Quantum Chemical Investigation of the Tribotronic Response at the Propylammonium Nitrate - Graphite Interface”, Physical Chemistry Chemical Physics, 2015, 17, 16047-16052.

47. Ahubelem, N., Shah, K., Moghtaderi, B., Altarawneh, M., Dlugogorski, B., Page, A. J., "Formation of Chlorobenzenes by Oxidative Thermal Decomposition of 1,3-Dichloropropene”, Combustion & Flame, 2015, 162, 2414-2421.

46. Page, A. J., Ding, F. Irle, S., Morokuma, K., Zhou, C., "Insights into carbon nanotube and graphene formation mechanisms from molecular simulations", Reports on Progress in Physics, 2015, 78, 036501.

45.  Liu, B., Liu, J., Li, H.-B., Bhola, R., Jackson, E., Scott, L. T., Page, A. J., Irle, S., Morokuma, K., Zhou, C., "Nearly exclusive growth of small diameter single-walled semiconducting carbon nanotubes from organic chemistry synthetic end-cap molecules", Nano Letters, 2015, 15, 586–595.

44.  Mitchell, I., Page, A. J., "Structure and Absorption in C60 - Zinc-Tetraphenylporphyin composite materials: a computational study", Chemical Physics Letters, 2015, 620, 1-6.



43.  McLean, B., Li, H., Stefanovic, R., Wood, R. J., Ueno, K., Watanabe, M., Warr G. G., Page, A. J., Atkin, R., "Nanostructure of [Li(G4)]TFSI and [Li(G4)]NO3 solvate ionic liquids at HOPG and Au(111) electrode interfaces as a function of potential", Physical Chemistry Chemical Physics, 2014, 17, 325-333.

42.  Addicoat, M. A., Stefanovic, R., Webber, G., Atkin, R., Page, A. J., "Assessment of the density functional tight binding method for protic ionic liquids", Journal of Chemical Theory and Computation, 2014, 10, 4633-4643.

41.  Page, A. J., Elbourne, A., Stefanovic, R., Addicoat, M. A., Warr, G., Voitchovsky, K., Atkin, R., "3-dimensional atomic scale structure of the ionic-liquid graphite interface elucidated by combined AM-AFM and quantum chemical simulations", Nanoscale, 2014, 6, 8100-8106

40.  Carstens, T., Gustus, R., Höfft, O., Borisenko, N., Endres, F., Li, H., Wood, R. J., Page, A. J., Atkin, R., "Combined STM, AFM and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface", Journal of Physical Chemistry C, 2014, 118, 10833-10843.

39.  Jiao, M.-G., Qian, H.-J., Page, A. J., Li, K., Wang, Y., Wu, Z.-J., Irle, S., Morokuma, K., "Graphene nucleation from amorphous nickel carbides: QM/MD studies on the role of subsurfrace carbon density", Journal of Physical Chemistry C, 2014, 118, 11078-11084. 

38.  Wang, Y., Page, A. J., Li, H.-B., Qian, H.-J., Jiao, M.-G., Wu, Z.-J., Morokuma, K., Irle, S., "Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations", Nanoscale, 2014, 6, 140-144.

37.  Li, H.-B., Page, A. J., Hettich, C., Aradi, B., Köhler, C., Frauenheim, T., Irle, S., Morokuma, K., "Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations", Chemical Science, 2014, 5, 3493-3500.



36.  Addicoat, M. A., Fukuoka, S., Page, A. J., Irle, S. "Stochastic structure detemination for conformationally flexible heterogeneous molecular clusters. Application to ionic liquids", Journal of Computational Chemistry, 2013, 34, 2591-2600.

35.  Li, H.-B., Page, A. J., Irle, S., Morokuma, K. "Temperature dependence of catalyst-free chirality controlled single-walled carbon nanotube growth from organic templates", Journal of Physical Chemistry Letters, 2013, 4, 3176-3180.

34.  Page, A. J., Wang, Y., Li, H.-B., Irle, S., Morokuma, K. "Nucleation of graphene island precursors on transition metal surfaces: insights from theoretical simulations", Journal of Physical Chemistry C, 2013, 117, 14858-14864. 

33.  Li, H.-B., Page, A. J., Irle, S., Morokuma, K. "Revealing the dual role of hydrogen for defect healing and growth inhibition in polycyclic aromatic hydrocarbon formation with QM/MD simulations", Journal of Physical Chemistry Letters, 2013, 4, 2323-2327. 

32.  Page, A. J., Chou, C.-P., Pham, B. Q., Witek, H. A., Irle, S., Morokuma, K. "Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra". Physical Chemistry Chemical Physics, 2013, 15, 3725-3735.

31.  Chandrakumar, K. R. S., Page, A. J., Irle, S., Morokuma, K., "Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations", Journal of Physical Chemistry C, 2013, 117, 4238-4244. 



30.  Page, A. J., Isomoto, T., Knaup, J. M., Irle, S., Morokuma, K. "Effects of molecular dynamics thermostats on descriptions of chemical nonequilibrium", Journal of Chemical Theory and Computation, 2012, 8, 4019-4028.

29.  Li, H. B., Page, A. J., Irle, S., Morokuma, K. "Single-walled carbon nanotube growth from chiral carbon nanorings: Prediction of chirality and diameter influence on growth rates", Journal of the American Chemical Society,2012, 134, 15887-15896. 

28.  Li, H. B., Page, A. J., Wang, Y., Irle, S., Morokuma, K. "Sub-surface nucleation of graphene precursors near a Ni(111) step-edge", Chemical Communications, 2012, 48, 7937-7939. 

27.  Kim, J., Page, A. J., Irle, S., Morokuma, K. "Dynamics of local chirality during SWCNT growth: Armchair versus zigzag nanotubes", Journal of the American Chemical Society, 2012, 134, 9311-9319.

26.  Addicoat, M. A., Page, A. J., Brain, Z. E., Flack, L., Morokuma, K., Irle, S. "Optimization of a genetic algorithm for the functionalization of fullerenes", Journal of Chemical Theory and Computation, 2012, 8, 1841-1851. 

25.  Li, H. B., Page, A. J., Irle, S., Morokuma, K. "Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template", ChemPhysChem, 2012, 13, 1479-1485.

© 2015