van Duin ACT - Search Results

1

Development of the ReaxFF Methodology for Electrolyte-Water Systems.

Fedkin MV, Shin YK, Dasgupta N, Yeon J, Zhang W, van Duin D, van Duin ACT, Mori K, Fujiwara A, Machida M, Nakamura H, Okumura M. Fedkin MV, et al. Among authors: van duin d, van duin act. J Phys Chem A. 2019 Mar 14;123(10):2125-2141. doi: 10.1021/acs.jpca.8b10453. Epub 2019 Mar 1. J Phys Chem A. 2019. PMID: 30775922

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

Development of a ReaxFF reactive force field for aqueous chloride and copper chloride.

Rahaman O, van Duin AC, Bryantsev VS, Mueller JE, Solares SD, Goddard WA 3rd, Doren DJ. Rahaman O, et al. J Phys Chem A. 2010 Mar 18;114(10):3556-68. doi: 10.1021/jp9090415. J Phys Chem A. 2010. PMID: 20180586 Free article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

245 results

Search Page

Filters