van Duin AC - Search Results

1

A reactive molecular dynamics simulation of the silica-water interface.

Fogarty JC, Aktulga HM, Grama AY, van Duin AC, Pandit SA. Fogarty JC, et al. Among authors: van duin ac. J Chem Phys. 2010 May 7;132(17):174704. doi: 10.1063/1.3407433. J Chem Phys. 2010. PMID: 20459180

2

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

3

ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals.

Huang HS, Ai LQ, van Duin ACT, Chen M, Lü YJ. Huang HS, et al. J Chem Phys. 2019 Sep 7;151(9):094503. doi: 10.1063/1.5112794. J Chem Phys. 2019. PMID: 31492056

4

Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model.

O'Hearn KA, Swift MW, Liu J, Magoulas I, Piecuch P, van Duin ACT, Aktulga HM, Qi Y. O'Hearn KA, et al. J Chem Phys. 2020 Aug 28;153(8):084107. doi: 10.1063/5.0014406. J Chem Phys. 2020. PMID: 32872856

5

ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations.

Rahnamoun A, Kaymak MC, Manathunga M, Götz AW, van Duin ACT, Merz KM Jr, Aktulga HM. Rahnamoun A, et al. J Chem Theory Comput. 2020 Dec 8;16(12):7645-7654. doi: 10.1021/acs.jctc.0c00874. Epub 2020 Nov 3. J Chem Theory Comput. 2020. PMID: 33141581 Free PMC article.

6

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields.

Leven I, Hao H, Tan S, Guan X, Penrod KA, Akbarian D, Evangelisti B, Hossain MJ, Islam MM, Koski JP, Moore S, Aktulga HM, van Duin ACT, Head-Gordon T. Leven I, et al. J Chem Theory Comput. 2021 Jun 8;17(6):3237-3251. doi: 10.1021/acs.jctc.1c00118. Epub 2021 May 10. J Chem Theory Comput. 2021. PMID: 33970642

7

JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields.

Kaymak MC, Rahnamoun A, O'Hearn KA, van Duin ACT, Merz KM Jr, Aktulga HM. Kaymak MC, et al. J Chem Theory Comput. 2022 Sep 13;18(9):5181-5194. doi: 10.1021/acs.jctc.2c00363. Epub 2022 Aug 17. J Chem Theory Comput. 2022. PMID: 35978524

8

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

9

Modeling the sorption dynamics of NaH using a reactive force field.

Ojwang JG, van Santen R, Kramer GJ, van Duin AC, Goddard WA 3rd. Ojwang JG, et al. Among authors: van duin ac, van santen r. J Chem Phys. 2008 Apr 28;128(16):164714. doi: 10.1063/1.2908737. J Chem Phys. 2008. PMID: 18447486 Free article.

10

High-pressure melting curve of hydrogen.

Davis SM, Belonoshko AB, Johansson B, Skorodumova NV, van Duin AC. Davis SM, et al. Among authors: van duin ac. J Chem Phys. 2008 Nov 21;129(19):194508. doi: 10.1063/1.3013704. J Chem Phys. 2008. PMID: 19026067

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 NCBI Filters

Text availability

Article attribute

Article type

Publication date

238 results

Search Page