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

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

Crystalline Ni₃C as both carbon source and catalyst for graphene nucleation: a QM/MD study

- Jiao, Menggai, Li, Kai, Guan, Wei, Wang, Ying, Wu, Zhijian, Page, Alister, Morokuma, Keiji

Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations

- Li, Hai-Bei, Page, Alister J., Hettich, Christian, Aradi, Bálint, Köhler, Chistof, Frauenheim, Thomas, Irle, Stephen, 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

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

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

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

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

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

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

The ONIOM method and its applications

- Chung, Lung Wa, Sameera, W. M. C., Li, Hai-Bei, Ding, Lina, Morokuma, Keiji, Ramozzi, Romain, Page, Alister J., Hatanaka, Miho, Petrova, Galina P., Harris, Travis V., Li, Xin, Ke, Zhuofeng, Liu, Fengyi