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 …
transformation, with current predictions often rivaling the accuracy of the best available …
Electron beam irradiation of typical sulfonamide antibiotics in the aquatic environment: Kinetics, removal mechanisms, degradation products and toxicity assessment
F Zhu, J Pan, Q Zou, M Wu, H Wang, G Xu - Chemosphere, 2021 - Elsevier
Due to their widespread use and harmful effects on aquatic environment, sulfonamide
antibiotics (SAs) have become an emerging pollutant of great concern around the world. In …
antibiotics (SAs) have become an emerging pollutant of great concern around the world. In …
Alkyne Versus Ynamide Reactivity: Regioselective Radical Cyclization of Yne‐Ynamides
Ynamides are typically more reactive than simple alkynes and olefins. However, a
serendipitous observation revealed a rare case where the reactivity of simple alkynes …
serendipitous observation revealed a rare case where the reactivity of simple alkynes …
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific …
JL Bao, X Zhang, DG Truhlar - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
Understanding the falloff in rate constants of gas-phase unimolecular reaction rate constants
as the pressure is lowered is a fundamental problem in chemical kinetics, with practical …
as the pressure is lowered is a fundamental problem in chemical kinetics, with practical …
An experimental and kinetic modeling study of cyclopentane and dimethyl ether blends
Cyclopentane is a suitable naphthene, or cycloalkane, in a palette for multi-component
gasoline surrogate fuels due to its presence in market fuels and its relevance to alkyl …
gasoline surrogate fuels due to its presence in market fuels and its relevance to alkyl …
Autoignition of cyclohexane at low-to-intermediate temperatures: Rapid compression machine experiments and improved comprehensive chemical kinetic model
T Chatterjee, M Wang, SW Wagnon, G Kukkadapu… - Combustion and …, 2024 - Elsevier
Cycloalkanes are an important class of hydrocarbons found in conventional and alternative
transportation fuels. Being one of the simplest practical cycloalkanes, cyclohexane is often …
transportation fuels. Being one of the simplest practical cycloalkanes, cyclohexane is often …
Experimental and kinetic modeling study of butene isomer pyrolysis: Part I. 1-and 2-Butene
and 2-Butene pyrolysis experiments were performed using a tubular flow reactor at an
absolute pressure of∼ 0.82 atm over a temperature range of 535–810° C with residence …
absolute pressure of∼ 0.82 atm over a temperature range of 535–810° C with residence …
Experimental and kinetic modeling study of butene isomer pyrolysis: Part II. Isobutene
The pyrolysis of isobutene was investigated using a tubular flow reactor at an absolute
pressure of∼ 0.82 atm over a temperature range of 610–860° C with residence times …
pressure of∼ 0.82 atm over a temperature range of 610–860° C with residence times …
Low Temperature Oxidation Kinetics of Biodiesel Molecules: Rate Rules for Concerted HO2 Elimination from Alkyl Ester Peroxy Radicals
In an attempt to construct detailed kinetic mechanisms for biodiesel fuels on the fly, high-
pressure rate rules for the concerted HO2 elimination reaction class were derived using a …
pressure rate rules for the concerted HO2 elimination reaction class were derived using a …
Nonmonotonic temperature dependence of the pressure-dependent reaction rate constant and kinetic isotope effect of hydrogen radical reaction with benzene …
H Zhang, X Zhang, DG Truhlar, X Xu - The Journal of Physical …, 2017 - ACS Publications
The reaction between H and benzene is a prototype for reactions of radicals with aromatic
hydrocarbons. Here we report calculations of the reaction rate constants and the branching …
hydrocarbons. Here we report calculations of the reaction rate constants and the branching …