van Duin AC - Search Results

1

Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide.

van Duin AC, Zeiri Y, Dubnikova F, Kosloff R, Goddard WA 3rd. van Duin AC, et al. J Am Chem Soc. 2005 Aug 10;127(31):11053-62. doi: 10.1021/ja052067y. J Am Chem Soc. 2005. PMID: 16076213

2

Shock waves in high-energy materials: the initial chemical events in nitramine RDX.

Strachan A, van Duin AC, Chakraborty D, Dasgupta S, Goddard WA 3rd. Strachan A, et al. Among authors: van duin ac. Phys Rev Lett. 2003 Aug 29;91(9):098301. doi: 10.1103/PhysRevLett.91.098301. Epub 2003 Aug 28. Phys Rev Lett. 2003. PMID: 14525217

3

Thermal decomposition of RDX from reactive molecular dynamics.

Strachan A, Kober EM, van Duin AC, Oxgaard J, Goddard WA. Strachan A, et al. Among authors: van duin ac. J Chem Phys. 2005 Feb 1;122(5):54502. doi: 10.1063/1.1831277. J Chem Phys. 2005. PMID: 15740334

4

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.

5

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development.

Han SS, Kang JK, Lee HM, van Duin AC, Goddard WA 3rd. Han SS, et al. Among authors: van duin ac. J Chem Phys. 2005 Sep 15;123(11):114703. doi: 10.1063/1.1999628. J Chem Phys. 2005. PMID: 16392579

6

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption.

Han SS, Kang JK, Lee HM, van Duin AC, Goddard WA 3rd. Han SS, et al. Among authors: van duin ac. J Chem Phys. 2005 Sep 15;123(11):114704. doi: 10.1063/1.1999629. J Chem Phys. 2005. PMID: 16392580

7

Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field.

Ludwig J, Vlachos DG, van Duin AC, Goddard WA 3rd. Ludwig J, et al. Among authors: van duin ac. J Phys Chem B. 2006 Mar 9;110(9):4274-82. doi: 10.1021/jp0561064. J Phys Chem B. 2006. PMID: 16509724

8

Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field.

Buehler MJ, van Duin AC, Goddard WA 3rd. Buehler MJ, et al. Among authors: van duin ac. Phys Rev Lett. 2006 Mar 10;96(9):095505. doi: 10.1103/PhysRevLett.96.095505. Epub 2006 Mar 10. Phys Rev Lett. 2006. PMID: 16606278 Free article.

9

Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes.

Nielson KD, van Duin AC, Oxgaard J, Deng WQ, Goddard WA 3rd. Nielson KD, et al. Among authors: van duin ac. J Phys Chem A. 2005 Jan 27;109(3):493-9. doi: 10.1021/jp046244d. J Phys Chem A. 2005. PMID: 16833370

10

Optimization and application of lithium parameters for the reactive force field, ReaxFF.

Han SS, van Duin AC, Goddard WA 3rd, Lee HM. Han SS, et al. Among authors: van duin ac. J Phys Chem A. 2005 May 26;109(20):4575-82. doi: 10.1021/jp051450m. J Phys Chem A. 2005. PMID: 16833794

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