van Duin AC - Search Results

1

Changing chirality during single-walled carbon nanotube growth: a reactive molecular dynamics/Monte Carlo study.

Neyts EC, van Duin AC, Bogaerts A. Neyts EC, et al. Among authors: van duin ac. J Am Chem Soc. 2011 Nov 2;133(43):17225-31. doi: 10.1021/ja204023c. Epub 2011 Oct 6. J Am Chem Soc. 2011. PMID: 21923157

2

Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations.

Neyts EC, Shibuta Y, van Duin AC, Bogaerts A. Neyts EC, et al. Among authors: van duin ac. ACS Nano. 2010 Nov 23;4(11):6665-72. doi: 10.1021/nn102095y. Epub 2010 Oct 12. ACS Nano. 2010. PMID: 20939511

3

Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations: effect of electric field.

Neyts EC, van Duin AC, Bogaerts A. Neyts EC, et al. Among authors: van duin ac. J Am Chem Soc. 2012 Jan 18;134(2):1256-60. doi: 10.1021/ja2096317. Epub 2011 Dec 13. J Am Chem Soc. 2012. PMID: 22126536

4

Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires.

Khalilov U, Pourtois G, Bogaerts A, van Duin AC, Neyts EC. Khalilov U, et al. Among authors: van duin ac. Nanoscale. 2013 Jan 21;5(2):719-25. doi: 10.1039/c2nr32387g. Epub 2012 Dec 10. Nanoscale. 2013. PMID: 23223964

5

Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment.

Neyts EC, Ostrikov K, Han ZJ, Kumar S, van Duin AC, Bogaerts A. Neyts EC, et al. Among authors: van duin ac. Phys Rev Lett. 2013 Feb 8;110(6):065501. doi: 10.1103/PhysRevLett.110.065501. Epub 2013 Feb 5. Phys Rev Lett. 2013. PMID: 23432269 Free article.

6

Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions.

Neyts EC, van Duin AC, Bogaerts A. Neyts EC, et al. Among authors: van duin ac. Nanoscale. 2013 Aug 21;5(16):7250-5. doi: 10.1039/c3nr00153a. Epub 2013 May 22. Nanoscale. 2013. PMID: 23695014

7

Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field.

Chenoweth K, Cheung S, van Duin AC, Goddard WA 3rd, Kober EM. Chenoweth K, et al. Among authors: van duin ac. J Am Chem Soc. 2005 May 18;127(19):7192-202. doi: 10.1021/ja050980t. J Am Chem Soc. 2005. PMID: 15884961 Free article.

8

Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets.

Sanz-Navarro CF, Astrand PO, Chen D, Rønning M, van Duin AC, Jacob T, Goddard WA 3rd. Sanz-Navarro CF, et al. Among authors: van duin ac. J Phys Chem A. 2008 Feb 21;112(7):1392-402. doi: 10.1021/jp074806y. Epub 2008 Jan 25. J Phys Chem A. 2008. PMID: 18217729 Free article.

9

Dynamics of confined reactive water in smectite clay-zeolite composites.

Pitman MC, van Duin AC. Pitman MC, et al. Among authors: van duin ac. J Am Chem Soc. 2012 Feb 15;134(6):3042-53. doi: 10.1021/ja208894m. Epub 2012 Feb 1. J Am Chem Soc. 2012. PMID: 22233236

10

Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation.

Huang L, Bandosz T, Joshi KL, van Duin AC, Gubbins KE. Huang L, et al. Among authors: van duin ac. J Chem Phys. 2013 Jan 21;138(3):034102. doi: 10.1063/1.4774332. J Chem Phys. 2013. PMID: 23343263

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