Role of post-CCSD (T) corrections in predicting the energetics and kinetics of the OH˙+ O 3 reaction
The present work investigates the OH˙+ O3 reaction by means of chemical kinetics and
quantum chemical calculations. To estimate the reaction barrier height and reaction energy …
quantum chemical calculations. To estimate the reaction barrier height and reaction energy …
How Do the Position and Number of Methyl Substituents Affect the Photochemical Process of Criegee Intermediate? Trajectory Surface-Hopping Dynamics of Four …
X Geng, Y Li, J Yang, F Liu - The Journal of Physical Chemistry A, 2024 - ACS Publications
Electronic-structure calculations combined with nonadiabatic trajectory surface-hopping
(TSH) dynamic simulations were carried out on two alkenyl-substituted Criegee …
(TSH) dynamic simulations were carried out on two alkenyl-substituted Criegee …
Effect of water on the oxidation of CO by a Criegee intermediate
The present work employs the CCSD (T)/CBS//M06-2X/aug-cc-pVTZ level of theory to
investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by …
investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by …
Novel Triple-Oxygen Isotope Study Indicates Unprecedented Ozone–Particulate Interaction Pathways in Atmospheric Pollution Chemistry
MC Liang, CH Huang, MH Thiemens… - ACS …, 2025 - ACS Publications
Ozone plays a fundamental role in the chemistry of the atmosphere, mediating oxidation
reactions in phases and at phase boundaries. Here, we investigate the least-explored solid …
reactions in phases and at phase boundaries. Here, we investigate the least-explored solid …
Water as a catalyst in the reaction of nitrous acid (HONO) and Criegee intermediate (CH 2 OO)
The present work employs the CCSD (T)/CBS//M06-2X/aug-cc-pVTZ level of theory to
investigate the effect of a water monomer (WM) and dimer (WD) on the oxidation of nitrous …
investigate the effect of a water monomer (WM) and dimer (WD) on the oxidation of nitrous …
Nitrous acid (HONO) as a sink of the simplest Criegee intermediate in the atmosphere
In the present work, we have investigated the reaction of nitrous acid with the simplest
Criegee intermediate using chemical kinetics and quantum chemical calculations. It was …
Criegee intermediate using chemical kinetics and quantum chemical calculations. It was …
The reaction of N2O with the Criegee intermediate: A theoretical study
Nitrous oxide (N 2 O) is slowly becoming a severe threat to the ozone layer. Therefore, there
is a renewed interest in the atmospheric chemistry of N 2 O. In present work, we have …
is a renewed interest in the atmospheric chemistry of N 2 O. In present work, we have …
Accurate determination of reaction energetics and kinetics of the HO 2˙+ O 3→ OH˙+ 2O 2 reaction
In the present work, we have studied the HO2˙+ O3→ HO˙+ 2O2 reaction using chemical
kinetics and quantum chemical calculations. We have employed the post-CCSD (T) method …
kinetics and quantum chemical calculations. We have employed the post-CCSD (T) method …
The effect of ammonia and formic acid on the oxidation of CO via a simple Criegee intermediate
In the present work, we have investigated the effect of catalysts (ammonia, formic acid,
ammonia dimer, and ammonia water complex) on the oxidation of CO via a simple Criegee …
ammonia dimer, and ammonia water complex) on the oxidation of CO via a simple Criegee …
Substituent Dependence on the Reactions of Criegee Intermediates with Carbon Dioxide and Carbon Monoxide
K Takahashi - ChemPlusChem, 2023 - Wiley Online Library
Abstract Criegee intermediates (CIs), R1R2COO, are active molecules produced in the
atmosphere from the ozonolysis of alkenes. Here, we systematically evaluated the reactivity …
atmosphere from the ozonolysis of alkenes. Here, we systematically evaluated the reactivity …