Morokuma K - Search Results

1

Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study.

Zheng G, Irle S, Morokuma K. Zheng G, et al. Among authors: morokuma k. J Nanosci Nanotechnol. 2006 May;6(5):1259-70. doi: 10.1166/jnn.2006.142. J Nanosci Nanotechnol. 2006. PMID: 16792352

2

Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes.

Zheng G, Wang Z, Irle S, Morokuma K. Zheng G, et al. Among authors: morokuma k. J Nanosci Nanotechnol. 2007 Apr-May;7(4-5):1662-9. doi: 10.1166/jnn.2007.451. J Nanosci Nanotechnol. 2007. PMID: 17450940

3

Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics.

Zheng G, Irle S, Morokuma K. Zheng G, et al. Among authors: morokuma k. J Chem Phys. 2005 Jan 1;122(1):14708. doi: 10.1063/1.1825375. J Chem Phys. 2005. PMID: 15638692

4

The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism.

Irle S, Zheng G, Wang Z, Morokuma K. Irle S, et al. Among authors: morokuma k. J Phys Chem B. 2006 Aug 3;110(30):14531-45. doi: 10.1021/jp061173z. J Phys Chem B. 2006. PMID: 16869552

5

Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface.

Irle S, Wang Z, Zheng G, Morokuma K, Kusunoki M. Irle S, et al. Among authors: morokuma k. J Chem Phys. 2006 Jul 28;125(4):44702. doi: 10.1063/1.2212402. J Chem Phys. 2006. PMID: 16942169

6

Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes.

Zheng G, Wang Z, Irle S, Morokuma K. Zheng G, et al. Among authors: morokuma k. J Am Chem Soc. 2006 Nov 29;128(47):15117-26. doi: 10.1021/ja061306u. J Am Chem Soc. 2006. PMID: 17117863

7

Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations.

Ohta Y, Okamoto Y, Irle S, Morokuma K. Ohta Y, et al. Among authors: morokuma k. ACS Nano. 2008 Jul;2(7):1437-44. doi: 10.1021/nn8001906. ACS Nano. 2008. PMID: 19206312

8

Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion.

Saha B, Shindo S, Irle S, Morokuma K. Saha B, et al. Among authors: morokuma k. ACS Nano. 2009 Aug 25;3(8):2241-57. doi: 10.1021/nn900494s. ACS Nano. 2009. PMID: 19702322

9

Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations.

Saha B, Irle S, Morokuma K. Saha B, et al. Among authors: morokuma k. J Chem Phys. 2010 Jun 14;132(22):224303. doi: 10.1063/1.3447895. J Chem Phys. 2010. PMID: 20550393

10

Template effect in the competition between Haeckelite and graphene growth on Ni(111): quantum chemical molecular dynamics simulations.

Wang Y, Page AJ, Nishimoto Y, Qian HJ, Morokuma K, Irle S. Wang Y, et al. Among authors: morokuma k. J Am Chem Soc. 2011 Nov 23;133(46):18837-42. doi: 10.1021/ja2064654. Epub 2011 Oct 27. J Am Chem Soc. 2011. PMID: 21967405

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