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Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3862-x
Abstract: Polycyclic aromatic hydrocarbons (PAHs) have induced large-scale and long-term environmental contamination due to heavy emissions, toxicity, and persistence. The investigation of the ultimate sink of PAHs in the atmosphere is very important. In this work,…
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Keywords:
benzo anthracene;
phase reaction;
mechanism;
hydroxyl radical ... See more keywords
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Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1238-6
Abstract: To explore the mechanisms for Ni-based oxide-catalyzed oxidative dehydrogenation (ODH) reactions, we investigate the reactions of C2H6 with NiO+ using density functional calculations. Two possible reaction pathways are identified, which lead to the formation of…
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Keywords:
phase reaction;
investigation gas;
reaction nio;
theoretical investigation ... See more keywords
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Published in 2022 at "Environmental pollution"
DOI: 10.1016/j.envpol.2022.119142
Abstract: Contribution of liquid water content (LWC) to the levels of the carcinogenic particulate nitro(so) compounds and the chemistry affecting LWC were investigated based on the observation of seven nitrosamines and two nitramines in rural (Seosan)…
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Keywords:
lwc;
phase;
particulate nitrosamines;
phase reaction ... See more keywords
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Published in 2021 at "Microchemical Journal"
DOI: 10.1016/j.microc.2020.105762
Abstract: Abstract Intermediates in the gas-phase reaction of diatomic [TaO]+ with CH4 to generate ethane and ethylene have been explored using ICP-MS/MS complemented by high-level quantum chemical calculations. [TaOH]+, [TaOCH2]+, [TaOC2H6]+and [TaOC2H4]+ were identified and the…
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Keywords:
gas phase;
phase reaction;
ethane ethylene;
diatomic tao ... See more keywords
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Published in 2019 at "Russian Journal of General Chemistry"
DOI: 10.1134/s1070363219070156
Abstract: Solid-phase reaction of copper(I) chloride with sodium β-diketonates under mechanical activation in a vibration ball mill involves disproportionation of CuCl with the formation of the corresponding copper(II) β-diketonate and highly reactive X-ray amorphous metallic copper…
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Keywords:
reaction copper;
phase reaction;
copper;
reaction ... See more keywords
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Published in 2022 at "Materials"
DOI: 10.3390/ma15144862
Abstract: The gas-phase reaction dynamics and kinetics in a laser induced plasma are very much dependent on the interactions of the evaporated target material and the background gas. For metal (M) and metal–oxygen (MO) species ablated…
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Keywords:
gas phase;
gas;
reaction dynamics;
phase reaction ... See more keywords