2023
DOI: 10.1007/s00894-023-05553-0
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Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects

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“…Recently, multiple groups have carried out explicit ab initio molecular dynamics (AIMD) simulations of the solvated electron. AIMD studies of the hydrated electron reactions in water clusters ,, and aqueous solutions are less prevalent. They chose substrates that react quickly to be captured by the computationally intensive AIMD simulations, for example, N 2 O, NO 3 – , and CO 2 . These studies have provided interesting new insights into the reaction mechanism, but many open questions remain.…”
Section: Introductionmentioning
confidence: 99%
“…Recently, multiple groups have carried out explicit ab initio molecular dynamics (AIMD) simulations of the solvated electron. AIMD studies of the hydrated electron reactions in water clusters ,, and aqueous solutions are less prevalent. They chose substrates that react quickly to be captured by the computationally intensive AIMD simulations, for example, N 2 O, NO 3 – , and CO 2 . These studies have provided interesting new insights into the reaction mechanism, but many open questions remain.…”
Section: Introductionmentioning
confidence: 99%