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Full-Scale Ab Initio Simulation of Magic-Angle-Spinning Dynamic Nuclear Polarization.
J Phys Chem Lett. 2020 Jul 16;11(14):5655-5660. doi: 10.1021/acs.jpclett.0c00955. Epub 2020 Jul 2.
J Phys Chem Lett. 2020.
PMID: 32453582
Understanding physical chemistry of BaxSr1-xTiO3 using ReaxFF molecular dynamics simulations.
Akbarian D, Nayir N, van Duin ACT.
Akbarian D, et al.
Phys Chem Chem Phys. 2021 Nov 17;23(44):25056-25062. doi: 10.1039/d1cp03353k.
Phys Chem Chem Phys. 2021.
PMID: 34734600
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Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3.
Akbarian D , Yilmaz DE , Cao Y , Ganesh P , Dabo I , Munro J , Van Ginhoven R , van Duin ACT .
Akbarian D , et al.
Phys Chem Chem Phys. 2019 Aug 21;21(33):18240-18249. doi: 10.1039/c9cp02955a.
Phys Chem Chem Phys. 2019.
PMID: 31393478
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Dynamics of the Chemically Driven Densification of Barium Titanate Using Molten Hydroxides.
Ndayishimiye A, Sengul MY, Akbarian D, Fan Z, Tsuji K, Bang SH, van Duin ACT, Randall CA.
Ndayishimiye A, et al. Among authors: akbarian d.
Nano Lett. 2021 Apr 28;21(8):3451-3457. doi: 10.1021/acs.nanolett.1c00069. Epub 2021 Apr 14.
Nano Lett. 2021.
PMID: 33852297
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Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study.
Akbarian D, Ganeshan K, Woodward WHH, Moore J, van Duin ACT.
Akbarian D, et al.
J Chem Phys. 2021 Jan 14;154(2):024904. doi: 10.1063/5.0033645.
J Chem Phys. 2021.
PMID: 33445883
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Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field.
Kowalik M, Ashraf C, Damirchi B, Akbarian D, Rajabpour S, van Duin ACT.
Kowalik M, et al. Among authors: akbarian d.
J Phys Chem B. 2019 Jun 27;123(25):5357-5367. doi: 10.1021/acs.jpcb.9b04298. Epub 2019 Jun 13.
J Phys Chem B. 2019.
PMID: 31145615
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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. Among authors: akbarian d.
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
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Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion.
Penrod KA, Burgess MA, Akbarian D, Dabo I, Woodward WHH, van Duin ACT.
Penrod KA, et al. Among authors: akbarian d.
J Chem Phys. 2021 Dec 7;155(21):214104. doi: 10.1063/5.0064705.
J Chem Phys. 2021.
PMID: 34879661
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