Irle S - Search Results

1

Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism.

Page AJ, Chandrakumar KR, Irle S, Morokuma K. Page AJ, et al. Among authors: irle s. Phys Chem Chem Phys. 2011 Sep 14;13(34):15673-80. doi: 10.1039/c1cp21236b. Epub 2011 Jul 25. Phys Chem Chem Phys. 2011. PMID: 21789319

This conclusion complements our recent observations regarding SWNT nucleation on SiO(2) nanoparticles (A. J. Page, K. R. S. Chandrakumar, S. Irle and K. Morokuma, J. Am. Chem. Soc., 2011, 133, 621-628). ...

This conclusion complements our recent observations regarding SWNT nucleation on SiO(2) nanoparticles (A. J. Page, K. R. S. Chandraku …

2

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.

Witek HA, Irle S, Morokuma K. Witek HA, et al. Among authors: irle s. J Chem Phys. 2004 Sep 15;121(11):5163-70. doi: 10.1063/1.1775786. J Chem Phys. 2004. PMID: 15352808

3

Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics.

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

4

Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities.

Feng X, Irle S, Witek H, Morokuma K, Vidic R, Borguet E. Feng X, et al. Among authors: irle s. J Am Chem Soc. 2005 Aug 3;127(30):10533-8. doi: 10.1021/ja042998u. J Am Chem Soc. 2005. PMID: 16045340

5

A study of the reaction of N+ with O2: experimental quantification of NO+(a 3Sigma+) production (298-500 K) and computational study of the overall reaction pathways.

Midey AJ, Viggiano AA, Zhang P, Irle S, Morokuma K. Midey AJ, et al. Among authors: irle s. J Phys Chem A. 2006 Mar 9;110(9):3080-6. doi: 10.1021/jp054376g. J Phys Chem A. 2006. PMID: 16509629

6

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: irle s. J Nanosci Nanotechnol. 2006 May;6(5):1259-70. doi: 10.1166/jnn.2006.142. J Nanosci Nanotechnol. 2006. PMID: 16792352

7

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. J Phys Chem B. 2006 Aug 3;110(30):14531-45. doi: 10.1021/jp061173z. J Phys Chem B. 2006. PMID: 16869552

8

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. J Chem Phys. 2006 Jul 28;125(4):44702. doi: 10.1063/1.2212402. J Chem Phys. 2006. PMID: 16942169

9

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: irle s. J Am Chem Soc. 2006 Nov 29;128(47):15117-26. doi: 10.1021/ja061306u. J Am Chem Soc. 2006. PMID: 17117863

10

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70).

Witek HA, Irle S, Zheng G, de Jong WA, Morokuma K. Witek HA, et al. Among authors: irle s. J Chem Phys. 2006 Dec 7;125(21):214706. doi: 10.1063/1.2370877. J Chem Phys. 2006. PMID: 17166039

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