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Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics.
J Chem Phys. 2023 Feb 7;158(5):054109. doi: 10.1063/5.0134785.
J Chem Phys. 2023.
PMID: 36754820
Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution.
Kritikos E, Giusti A.
Kritikos E, et al.
J Phys Chem A. 2020 Dec 24;124(51):10705-10716. doi: 10.1021/acs.jpca.0c08040. Epub 2020 Dec 9.
J Phys Chem A. 2020.
PMID: 33296602
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Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics.
Thijs LC, Kritikos EM, Giusti A, van Ende MA, van Duin ACT, Mi X.
Thijs LC, et al. Among authors: kritikos em.
J Phys Chem A. 2023 Dec 7;127(48):10339-10355. doi: 10.1021/acs.jpca.3c06646. Epub 2023 Nov 20.
J Phys Chem A. 2023.
PMID: 37984360
Free PMC article.
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Effect of Electric Fields on the Decomposition of Phosphate Esters.
Zhu Z, Ewen JP, Kritikos EM, Giusti A, Dini D.
Zhu Z, et al. Among authors: kritikos em.
J Phys Chem C Nanomater Interfaces. 2024 Sep 12;128(38):15959-15973. doi: 10.1021/acs.jpcc.4c04412. eCollection 2024 Sep 26.
J Phys Chem C Nanomater Interfaces. 2024.
PMID: 39355011
Free PMC article.
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