Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

- Kimura, Ryuto, Hijikata, Yuh, Eveleens, Clothilde A., Page, Alister J., Irle, Stephan

How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth?

- Eveleens, Clothilde A., Irle, Stephan, Page, Alister J.

Inducing regioselective chemical reactivity in graphene with alkali metal intercalation

- Mitchell, Izaac, Irle, Stephan, Page, Alister J.

A global reaction route mapping-based kinetic Monte Carlo algorithm

- Mitchell, Izaac, Irle, Stephan, Page, Alister J.

Chiral-selective carbon nanotube etching with ammonia: a quantum chemical investigation

- Eveleens, Clothilde A., Hijikata, Yuh, Irle, Stephan, Page, Alister J.

Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations

- Page, Alister J., Mitchell, Izaac, Li, Hai-Bei, Wang, Ying, Jiao, Meng-gai, Irle, Stephan, Morokuma, Keiji

Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules

- Liu, Bilu, Liu, Jia, Li, Hai-Bei, Bhola, Radha, Jackson, Edward A., Scott, Lawrence T., Page, Alister, Irle, Stephan, Morokuma, Keiji, Zhou, Chongwu

Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition

- Page, Alister J., Saha, Supriya, Li, Hai-Bei, Irle, Stephan, Morokuma, Keiji

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

- Wang, Ying, Page, Alister J., Li, Hai-Bei, Qian, Hu-Jun, Jiao, Meng-gai, Wu, Zhi-Jian, Morokuma, Keiji, Irle, Stephan

Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations

- Chandrakumar, K. R. S., Page, Alister J., Irle, Stephan, Morokuma, Keiji

Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations

- Page, Alister J., Wang, Ying, Li, Hai-Bei, Irle, Stephan, Morokuma, Keiji

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

- Page, Alister J., Chou, Chien-Pin, Pham, Buu Q., Witek, Henryk A., Irle, Stephan, Morokuma, Keiji

Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations

- Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

- Addicoat, Matthew A., Fukuoka, Syou, Page, Alister J., Irle, Stephan

Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates

- Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji