After more than 70 years since their discovery, Criegee intermediates (CIs) are back at the
forefront of modern chemistry of short‐lived reactive intermediates. They play an important …

Removal of trace organic contaminants (TOrCs) is important for treatment of contaminated
water and decreasing the associated risks. Ozonation is one of the most commonly applied …

The discovery that the commercial rubber antidegradant 6PPD reacts with ozone (O3) to
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …

Atmospheric amines can enhance methanesulfonic acid (MSA)-driven new particle
formation (NPF), but the mechanism is fundamentally different compared to that of the …

Ozone prediction, a key role for ozone pollution control, is facing the following challenges,
ie, the complex evolution trend of ozone, the cross-interference phenomena between ozone …

Ozone (O3) absorption through leaf stomata disrupts plant physiological processes,
prompting various defense mechanisms to mitigate O3-induced harm. This study measured …

While π‐bonds typically undergo cycloaddition with ozone, resulting in the release of much‐
noticed carbonyl O‐oxide Criegee intermediates, lone‐pairs of electrons tend to selectively …

The acetylperoxy+ HO2 reaction has multiple impacts on the troposphere, with a triplet
pathway leading to peracetic acid+ O2 (reaction (1a)) competing with singlet pathways …

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and
equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron …

This thesis is centred around a common theme of using computational chemistry to
investigate reactions that either produce or deplete atmospheric Criegee intermediates …