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This communication introduces a highly efficient, safe and sustainable flow protocol for the oxidative neutralization of sulfur-based chemical warfare agent simulants using ozone. The methodology employs preliminary in silico mechanistic studies and chemical analogy studies with DFT to scout reaction profiles and kinetics. It unveils crucial parameters that guide selectivity and prevent the formation of undesirable overoxidized by-products. This computational foundation is seamlessly translated into real-world neutralization experiments conducted under flow conditions, yielding remarkably swift neutralization rates under mild conditions. Full oxidative neutralization of CWA simulants with ozone is achieved within a second, without the need for additives or catalysts, in an EtOH/water mixture. This convergence of computational insights and experimental validation provides a promising avenue toward new neutralization protocols, foreseeing transformative possibilities with low waste generation and high safety. [ABSTRACT FROM AUTHOR]