van Duin ACT - Search Results

1

Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics.

Thijs LC, Kritikos EM, Giusti A, van Ende MA, van Duin ACT, Mi X. Thijs LC, et al. Among authors: van duin act, van ende ma. J Phys Chem A. 2023 Dec 7;127(48):10339-10355. doi: 10.1021/acs.jpca.3c06646. Epub 2023 Nov 20. J Phys Chem A. 2023. PMID: 37984360 Free PMC article.

2

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. J Phys Chem B. 2006 Mar 9;110(9):4274-82. doi: 10.1021/jp0561064. J Phys Chem B. 2006. PMID: 16509724

3

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. J Phys Chem A. 2005 Jan 27;109(3):493-9. doi: 10.1021/jp046244d. J Phys Chem A. 2005. PMID: 16833370

4

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. J Phys Chem A. 2005 May 26;109(20):4575-82. doi: 10.1021/jp051450m. J Phys Chem A. 2005. PMID: 16833794

5

ReaxFF(MgH) reactive force field for magnesium hydride systems.

Cheung S, Deng WQ, van Duin AC, Goddard WA 3rd. Cheung S, et al. J Phys Chem A. 2005 Feb 10;109(5):851-9. doi: 10.1021/jp0460184. J Phys Chem A. 2005. PMID: 16838956

6

ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.

Chenoweth K, van Duin AC, Goddard WA 3rd. Chenoweth K, et al. J Phys Chem A. 2008 Feb 7;112(5):1040-53. doi: 10.1021/jp709896w. Epub 2008 Jan 16. J Phys Chem A. 2008. PMID: 18197648 Free article.

7

ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia.

van Duin AC, Merinov BV, Jang SS, Goddard WA 3rd. van Duin AC, et al. J Phys Chem A. 2008 Apr 10;112(14):3133-40. doi: 10.1021/jp076775c. Epub 2008 Mar 19. J Phys Chem A. 2008. PMID: 18348544 Free article.

8

ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems.

van Duin AC, Merinov BV, Han SS, Dorso CO, Goddard WA 3rd. van Duin AC, et al. J Phys Chem A. 2008 Nov 13;112(45):11414-22. doi: 10.1021/jp801082q. Epub 2008 Oct 17. J Phys Chem A. 2008. PMID: 18925731

9

Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.

Zhang L, Zybin SV, van Duin AC, Dasgupta S, Goddard WA 3rd, Kober EM. Zhang L, et al. J Phys Chem A. 2009 Oct 8;113(40):10619-40. doi: 10.1021/jp901353a. J Phys Chem A. 2009. PMID: 19791809

10

ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion.

Weismiller MR, van Duin AC, Lee J, Yetter RA. Weismiller MR, et al. J Phys Chem A. 2010 May 6;114(17):5485-92. doi: 10.1021/jp100136c. J Phys Chem A. 2010. PMID: 20384351

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