H2O and (H2SO4)2 on the Hydrolysis of Formaldehyde: A Potential Source of Methanediol in the Troposphere.Yongqi Zhang, Longjie Huang, Teng Ye, Chao Ding, Yan Xu, Linlin Dang, Tianlei Zhang, Haitao Xu, Ke Zhou.Hydrolysis of SO3 in Small Clusters of Sulfuric Acid: Mechanistic and Kinetic Study. Yang Cheng, Rui Wang, Yijia Chen, Shiyu Tian, Ning Gao, Ziyi Zhang, Tianlei Zhang.The Journal of Physical Chemistry A 2023, 127 An Experimental and Master Equation Investigation of Kinetics of the CH2OO + RCN Reactions (R = H, CH3, C2H5) and Their Atmospheric Relevance. Lauri Franzon, Jari Peltola, Rashid Valiev, Niko Vuorio, Theo Kurtén, Arkke Eskola.Mechanistic and Kinetic Investigations on Decomposition of Trifluoromethanesulfonyl Fluoride in the Presence of Water Vapor and Electric Field. Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen: Experiments and Master Equation Simulations. This article is cited by 403 publications. As accurate thermodynamics data become more widely available, electronic structure theory is increasingly reliable, and as our fundamental understanding of energy transfer improves, we envision that tools like MESMER will eventually enable routine and reliable prediction of nonequilibrium kinetics in arbitrary systems. It is our hope that the design principles implemented in MESMER will facilitate its development and usage by workers across a range of fields concerned with chemical kinetics. MESMER offers users a range of user options specified via keywords and also includes some unique statistical mechanics approaches like contracted basis set methods and nonadiabatic RRKM theory for modeling spin-hopping. In this article, we describe a Master Equation Solver for Multi-Energy Well Reactions (MESMER), a user-friendly, object-oriented, open-source code designed to facilitate kinetic simulations over multi-well molecular energy topologies where energy transfer with an external bath impacts phenomenological kinetics. However, in recent years master equation approaches have been successfully used to analyze and predict nonequilibrium chemical kinetics across a range of intermediate relaxation regimes spanning atmospheric, combustion, and (very recently) solution phase organic chemistry. For intermediate relaxation regimes, where much of the chemistry in nature occurs, theoretical approaches are somewhat less well established. In the limit of slow relaxation, an energy resolved description like RRKM theory is more appropriate. When relaxation is fast with respect to reaction time scales, thermal transition state theory (TST) is the theoretical tool of choice. The most commonly used theoretical models for describing chemical kinetics are accurate in two limits.
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