Zheng G - Search Results

1

Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions.

Wang Y, Zheng G, Morokuma K, Geletii YV, Hill CL, Musaev DG. Wang Y, et al. Among authors: zheng g. J Phys Chem B. 2006 Mar 23;110(11):5230-7. doi: 10.1021/jp0571978. J Phys Chem B. 2006. PMID: 16539452

2

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

3

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

4

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T. Zheng G, et al. J Chem Theory Comput. 2007 Jul;3(4):1349-67. doi: 10.1021/ct600312f. J Chem Theory Comput. 2007. PMID: 26633208

5

Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics.

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

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

7

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

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

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

9

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: zheng g. J Chem Phys. 2006 Dec 7;125(21):214706. doi: 10.1063/1.2370877. J Chem Phys. 2006. PMID: 17166039

10

A Framework of State Estimation on Laminar Grinding Based on the CT Image-Force Model.

Liu J, Zheng G, Yan W. Liu J, et al. Among authors: zheng g. Sensors (Basel). 2025 Jan 3;25(1):238. doi: 10.3390/s25010238. Sensors (Basel). 2025. PMID: 39797030

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