Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms
- Creator: Kimura, Ryuto , Hijikata, Yuh , Eveleens, Clothilde A. , Page, Alister J. , Irle, Stephan
- Resource Type: journal article
- Date: 2019
How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth?
- Creator: Eveleens, Clothilde A. , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2019
Inducing regioselective chemical reactivity in graphene with alkali metal intercalation
- Creator: Mitchell, Izaac , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2018
A global reaction route mapping-based kinetic Monte Carlo algorithm
- Creator: Mitchell, Izaac , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2016
Chiral-selective carbon nanotube etching with ammonia: a quantum chemical investigation
- Creator: Eveleens, Clothilde A. , Hijikata, Yuh , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2016
Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations
- Creator: Page, Alister J. , Mitchell, Izaac , Li, Hai-Bei , Wang, Ying , Jiao, Meng-gai , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2016
Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules
- Creator: Liu, Bilu , Liu, Jia , Li, Hai-Bei , Bhola, Radha , Jackson, Edward A. , Scott, Lawrence T. , Page, Alister , Irle, Stephan , Morokuma, Keiji , Zhou, Chongwu
- Resource Type: journal article
- Date: 2015
Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition
- Creator: Page, Alister J. , Saha, Supriya , Li, Hai-Bei , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2015
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations
- Creator: Wang, Ying , Page, Alister J. , Li, Hai-Bei , Qian, Hu-Jun , Jiao, Meng-gai , Wu, Zhi-Jian , Morokuma, Keiji , Irle, Stephan
- Resource Type: journal article
- Date: 2014
Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations
- Creator: Chandrakumar, K. R. S. , Page, Alister J. , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2013
Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations
- Creator: Page, Alister J. , Wang, Ying , Li, Hai-Bei , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2013
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
- Creator: Page, Alister J. , Chou, Chien-Pin , Pham, Buu Q. , Witek, Henryk A. , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2013
Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations
- Creator: Li, Hai-Bei , Page, Alister J. , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2013
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids
- Creator: Addicoat, Matthew A. , Fukuoka, Syou , Page, Alister J. , Irle, Stephan
- Resource Type: journal article
- Date: 2013
Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates
- Creator: Li, Hai-Bei , Page, Alister J. , Irle, Stephan , Morokuma, Keiji
- Resource Type: journal article
- Date: 2013