van Duin AC - Search Results

1

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces.

Osti NC, Naguib M, Ostadhossein A, Xie Y, Kent PR, Dyatkin B, Rother G, Heller WT, van Duin AC, Gogotsi Y, Mamontov E. Osti NC, et al. Among authors: van duin ac. ACS Appl Mater Interfaces. 2016 Apr 13;8(14):8859-63. doi: 10.1021/acsami.6b01490. Epub 2016 Mar 30. ACS Appl Mater Interfaces. 2016. PMID: 27010763

2

Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media.

Jeon B, Sankaranarayanan SK, van Duin AC, Ramanathan S. Jeon B, et al. Among authors: van duin ac. ACS Appl Mater Interfaces. 2012 Mar;4(3):1225-32. doi: 10.1021/am201345v. Epub 2012 Mar 7. ACS Appl Mater Interfaces. 2012. PMID: 22373345

3

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials.

Islam MM, Ostadhossein A, Borodin O, Yeates AT, Tipton WW, Hennig RG, Kumar N, van Duin AC. Islam MM, et al. Among authors: van duin ac. Phys Chem Chem Phys. 2015 Feb 7;17(5):3383-93. doi: 10.1039/c4cp04532g. Epub 2014 Dec 22. Phys Chem Chem Phys. 2015. PMID: 25529209

4

Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF.

Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, van Duin AC. Ostadhossein A, et al. Among authors: van duin ac. Phys Chem Chem Phys. 2015 Feb 7;17(5):3832-40. doi: 10.1039/c4cp05198j. Epub 2015 Jan 5. Phys Chem Chem Phys. 2015. PMID: 25559797

5

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage.

Raju M, Ganesh P, Kent PR, van Duin AC. Raju M, et al. Among authors: van duin ac. J Chem Theory Comput. 2015 May 12;11(5):2156-66. doi: 10.1021/ct501027v. J Chem Theory Comput. 2015. PMID: 26574418

6

Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation.

Kim SY, Ostadhossein A, van Duin AC, Xiao X, Gao H, Qi Y. Kim SY, et al. Among authors: van duin ac. Phys Chem Chem Phys. 2016 Feb 7;18(5):3706-15. doi: 10.1039/c5cp07219k. Epub 2016 Jan 13. Phys Chem Chem Phys. 2016. PMID: 26760786

7

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling.

Ostadhossein A, Kim SY, Cubuk ED, Qi Y, van Duin AC. Ostadhossein A, et al. Among authors: van duin ac. J Phys Chem A. 2016 Apr 7;120(13):2114-27. doi: 10.1021/acs.jpca.5b11908. Epub 2016 Mar 25. J Phys Chem A. 2016. PMID: 26978039

8

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation.

Mortazavi B, Ostadhossein A, Rabczuk T, van Duin AC. Mortazavi B, et al. Among authors: van duin ac. Phys Chem Chem Phys. 2016 Sep 14;18(34):23695-701. doi: 10.1039/c6cp03612k. Epub 2016 Aug 11. Phys Chem Chem Phys. 2016. PMID: 27510638

9

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS₂).

Ostadhossein A, Rahnamoun A, Wang Y, Zhao P, Zhang S, Crespi VH, van Duin AC. Ostadhossein A, et al. Among authors: van duin ac. J Phys Chem Lett. 2017 Feb 2;8(3):631-640. doi: 10.1021/acs.jpclett.6b02902. Epub 2017 Jan 23. J Phys Chem Lett. 2017. PMID: 28103669

10

Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations.

Soria FA, Zhang W, van Duin ACT, Patrito EM. Soria FA, et al. ACS Appl Mater Interfaces. 2017 Sep 13;9(36):30969-30981. doi: 10.1021/acsami.7b05444. Epub 2017 Aug 30. ACS Appl Mater Interfaces. 2017. PMID: 28810729

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