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Chemical kinetics of cyclic ethers in combustion
Abstract Cyclic Ethers (CEs) belong to a class of compounds of importance to understand
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …
Conceptual, qualitative, and quantitative theories of 1, 3‐dipolar and diels–alder cycloadditions used in synthesis
The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
The stability of nitrogen-centered radicals
Radical stabilization energies (RSEs) for a wide variety of nitrogen-centered radicals and
their protonated counterparts have been calculated at G3 (MP2)-RAD and G3B3 level. The …
their protonated counterparts have been calculated at G3 (MP2)-RAD and G3B3 level. The …
A restricted-open-shell complete-basis-set model chemistry
A restricted-open-shell model chemistry based on the complete basis set-quadratic Becke3
(CBS-QB3) model is formulated and denoted ROCBS-QB3. As the name implies, this …
(CBS-QB3) model is formulated and denoted ROCBS-QB3. As the name implies, this …
Radical stability—a theoretical perspective
H Zipse - Radicals in Synthesis I, 2006 - Springer
The thermodynamic stability of radicals as defined through isodesmic hydrogen transfer
reactions has been explored at a variety of theoretical levels. Radical stabilization energies …
reactions has been explored at a variety of theoretical levels. Radical stabilization energies …
Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations
This work reports a theoretical study of the gas-phase unimolecular decomposition of
cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A …
cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A …
Reliable theoretical procedures for the calculation of electronic-structure information in hydrogen abstraction reactions
Geometries, barriers, and enthalpies have been calculated at a variety of levels of theory for
a test set of seven H-atom abstraction reactions: CH2X•+ CH3Y→ CH3X+ CH2Y• for (X …
a test set of seven H-atom abstraction reactions: CH2X•+ CH3Y→ CH3X+ CH2Y• for (X …
A computational re-examination of the Criegee intermediate–sulfur dioxide reaction
The atmospheric oxidation of sulfur dioxide by the parent and dimethyl Criegee
intermediates (CIs) may be an important source of sulfuric acid aerosol, which has a large …
intermediates (CIs) may be an important source of sulfuric acid aerosol, which has a large …
Reliable theoretical procedures for calculating the rate of methyl radical addition to carbon− carbon double and triple bonds
Geometries, frequency factors, barriers, and reaction enthalpies have been calculated at a
variety of levels of theory for methyl radical addition to CH2 CH2, CH2 CHCH3, CH⋮ CH …
variety of levels of theory for methyl radical addition to CH2 CH2, CH2 CHCH3, CH⋮ CH …
Bond dissociation energies and radical stabilization energies: An assessment of contemporary theoretical procedures
Various contemporary theoretical procedures have been tested for their accuracy in
predicting the bond dissociation energies (BDEs) and the radical stabilization energies …
predicting the bond dissociation energies (BDEs) and the radical stabilization energies …