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Page 1
Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation.
J Phys Chem A. 2022 Jun 2;126(21):3358-3372. doi: 10.1021/acs.jpca.2c00901. Epub 2022 May 19.
J Phys Chem A. 2022.
PMID: 35587993
The electroneutrality constraint in nonlocal models.
Lees E, Rokkam S, Shanbhag S, Gunzburger M.
Lees E, et al. Among authors: rokkam s.
J Chem Phys. 2017 Sep 28;147(12):124102. doi: 10.1063/1.5003915.
J Chem Phys. 2017.
PMID: 28964032
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Modeling high-temperature diffusion of gases in micro and mesoporous amorphous carbon.
Ranganathan R, Rokkam S, Desai T, Keblinski P, Cross P, Burnes R.
Ranganathan R, et al. Among authors: rokkam s.
J Chem Phys. 2015 Aug 28;143(8):084701. doi: 10.1063/1.4928633.
J Chem Phys. 2015.
PMID: 26328861
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