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Spanning the "Parameter Space" of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 卷号: 120, 期号: 26, 页码: 13851-13864
作者:  Page, Alister J.;  Mitchell, Izaac;  Li, Hai-Bei;  Wang, Ying;  Jiao, Meng-gai
收藏  |  浏览/下载:3/0  |  提交时间:2019/12/16
The ONIOM Method and Its Applications 期刊论文
chemical reviews, 2015, 卷号: 115, 期号: 12, 页码: 5678-5796
作者:  Chung, Lung Wa;  Sameera, W. M. C.;  Ramozzi, Romain;  Page, Alister J.;  Hatanaka, Miho
收藏  |  浏览/下载:20/0  |  提交时间:2015/11/17
Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study 期刊论文
scientific reports, 2015, 卷号: 5, 页码: 12091
作者:  Jiao,Menggai;  Li,Kai;  Guan,Wei;  Wang,Ying;  Wu,Zhijian
收藏  |  浏览/下载:13/0  |  提交时间:2016/05/06
Nearly Exclusive Growth of Small Diameter Semiconducting Single-Wall Carbon Nanotubes from Organic Chemistry Synthetic End-Cap Molecules 期刊论文
Nano letters, 2015, 卷号: 15, 期号: 1, 页码: 586-595
作者:  Liu, Bilu;  Liu, Jia;  Li, Hai-Bei;  Bhola, Radha;  Jackson, Edward A.
收藏  |  浏览/下载:5/0  |  提交时间:2019/12/17
Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition 期刊论文
Journal of the American Chemical Society, 2015, 卷号: 137, 期号: 29, 页码: 9281-9288
作者:  Page, Alister J.;  Saha, Supriya;  Li, Hai-Bei;  Irle, Stephan;  Morokuma, Keiji
收藏  |  浏览/下载:4/0  |  提交时间:2019/12/17
Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies 期刊论文
CHEMISTRY-AN ASIAN JOURNAL, 2015, 卷号: 10, 期号: 10, 页码: 2112-2116
作者:  Moteki, Shin A.;  Maruyama, Hiroki;  Nakayama, Keiji;  Li, Hai-Bei;  Petrova, Galina
收藏  |  浏览/下载:2/0  |  提交时间:2019/12/17
Theoretical Study on the UVR8 Photoreceptor: Sensing Ultraviolet-B by Tryptophan and Dissociation of Homodimer 期刊论文
journal of chemical theory and computation, 2014, 卷号: 10, 期号: 8, 页码: 3319-3330
作者:  Li, Xin;  Chung, Lung Wa;  Morokuma, Keiji;  Li, Guohui
收藏  |  浏览/下载:31/0  |  提交时间:2015/11/17
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations 期刊论文
nanoscale, 2014, 卷号: 6, 期号: 1, 页码: 140-144
Wang, Ying; Page, Alister J.; Li, Hai-Bei; Qian,Hu-Jun; Jiao,Meng-gai; Wu,Zhi-Jian; Morokuma,Keiji; Irle,Stephan
收藏  |  浏览/下载:29/0  |  提交时间:2015/03/26
Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density 期刊论文
journal of physical chemistry c, 2014, 卷号: 118, 期号: 20, 页码: 11078-11084
Jiao,Menggai; Qian,Hujun; Page,A; Li,Kai; Wang,Ying; Wu,Zhijian; Irle,Stephan; Morokuma; Morokuma,Keiji
收藏  |  浏览/下载:19/0  |  提交时间:2015/10/15
Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium Salts: A Theoretical Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 卷号: 118, 期号: 19, 页码: 5154-5167
作者:  Petrova, Galina P.;  Li, Hai-Bei;  Maruoka, Keiji;  Morokuma, Keiji
收藏  |  浏览/下载:4/0  |  提交时间:2019/12/17


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