Kinetics of sulfur trioxide reaction with water vapor to form atmospheric sulfuric acid

B Long, Y Xia, YQ Zhang… - Journal of the American …, 2023 - ACS Publications
Although experimental methods can be used to obtain the quantitative kinetics of
atmospheric reactions, experimental data are often limited to a narrow temperature range …

Portable models for entropy effects on kinetic selectivity

DJ Tantillo - Journal of the American Chemical Society, 2022 - ACS Publications
Differences in entropies of competing transition states can direct kinetic selectivity.
Understanding and modeling such entropy differences at the molecular level is complicated …

EStokTP: electronic structure to temperature-and pressure-dependent rate constants—a code for automatically predicting the thermal kinetics of reactions

C Cavallotti, M Pelucchi, Y Georgievskii… - Journal of chemical …, 2018 - ACS Publications
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …

Quantitative Kinetics of HO2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All Important

B Long, Y Xia, DG Truhlar - Journal of the American Chemical …, 2022 - ACS Publications
Kinetics provides the fundamental parameters for elucidating sources and sinks of key
atmospheric species and for atmospheric modeling more generally. Obtaining quantitative …

Atmospheric kinetics: bimolecular reactions of carbonyl oxide by a triple-level strategy

B Long, Y Wang, Y Xia, X He, JL Bao… - Journal of the American …, 2021 - ACS Publications
Criegee intermediates in the atmosphere serve as oxidizing agents to initiate aerosol
formation, which are particularly important for atmospheric modeling, and understanding …

Running Wild through Dirhodium Tetracarboxylate-Catalyzed Combined CH (C)-Functionalization/Cope Rearrangement Landscapes: Does Post-Transition-State …

W Guo, DJ Tantillo - Journal of the American Chemical Society, 2024 - ACS Publications
A special type of C–H functionalization can be achieved through C–H insertion combined
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …

Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry

B Long, JL Bao, DG Truhlar - Journal of the American Chemical …, 2018 - ACS Publications
Kinetics measurements on radical–radical reactions are often unavailable experimentally,
and obtaining quantitative rate constants for such reactions by theoretical methods is …

Probing the gas-phase oxidation of ammonia: Addressing uncertainties with theoretical calculations

JEC Cañas, M Monge-Palacios, X Zhang… - Combustion and …, 2022 - Elsevier
The kinetics of the reactions H 2 NO+ O 2 (3 Σ g−)→ HNO (X˜ 1 A′)+ HO 2 and NH 2+ HO
2→ NH 3+ O 2 (3 Σ g−), which are, respectively, very sensitive chain-propagation and chain …

Rapid thalidomide racemization is related to proton tunneling reactions via water bridges

X Yang, D Zhang, R Liu, L Wang, J Liu… - The Journal of Physical …, 2023 - ACS Publications
Quantum mechanical tunneling (QMT) can play an important role in light element-related
chemical reactions; however, its influence on racemization is not fully understood. Herein …

Comparing Reaction Routes for 3(RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions

G Hasan, VT Salo, RR Valiev, J Kubecka… - The Journal of …, 2020 - ACS Publications
Organic peroxy radicals (RO2) are key intermediates in the chemistry of the atmosphere.
One of the main sink reactions of RO2 is the recombination reaction RO2+ R′ O2, which …