Kinetics of sulfur trioxide reaction with water vapor to form atmospheric sulfuric acid
B Long, Y **a, 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 …
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 …
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
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 …
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
Kinetics provides the fundamental parameters for elucidating sources and sinks of key
atmospheric species and for atmospheric modeling more generally. Obtaining quantitative …
atmospheric species and for atmospheric modeling more generally. Obtaining quantitative …
Atmospheric kinetics: bimolecular reactions of carbonyl oxide by a triple-level strategy
Criegee intermediates in the atmosphere serve as oxidizing agents to initiate aerosol
formation, which are particularly important for atmospheric modeling, and understanding …
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 …
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 …
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …
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 …
chemical reactions; however, its influence on racemization is not fully understood. Herein …
Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry
Kinetics measurements on radical–radical reactions are often unavailable experimentally,
and obtaining quantitative rate constants for such reactions by theoretical methods is …
and obtaining quantitative rate constants for such reactions by theoretical methods is …
Probing the gas-phase oxidation of ammonia: Addressing uncertainties with theoretical calculations
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 …
2→ NH 3+ O 2 (3 Σ g−), which are, respectively, very sensitive chain-propagation and chain …
Constrained nuclear-electronic orbital transition state theory using energy surfaces with nuclear quantum effects
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the
accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope …
accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope …