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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Mechanism of the O2 (1 Δg ) generation from the Cl2 /H2 O2 basic aqueous solution explored by the combined ab initio

Ya-Ting Wang1, Xiang-Yang Liu1, Wei-Hai Fang1

  • 1Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.

Journal of Computational Chemistry
|November 1, 2018
PubMed

Keywords:
ab initio calculationdynamic simulationnonadiabatic effectsinglet molecular oxygensolvent effect

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