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Stereoelectronic power of oxygen in control of chemical reactivity: the anomeric effect is not alone
Although carbon is the central element of organic chemistry, oxygen is the central element of
stereoelectronic control in organic chemistry. Generally, a molecule with a C–O bond has …
stereoelectronic control in organic chemistry. Generally, a molecule with a C–O bond has …
Double‐hybrid density functionals
Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …
conventional density functional theory (DFT) exchange and correlation are replaced by …
Assessment of orbital-optimized, spin-component scaled second-order many-body perturbation theory for thermochemistry and kinetics
An efficient implementation of the orbital-optimized second-order Møller− Plesset
perturbation theory (OO-MP2) within the resolution of the identity (RI) approximation is …
perturbation theory (OO-MP2) within the resolution of the identity (RI) approximation is …
Revising the mechanism of polymer autooxidation
The basic scheme for autooxidation of polymers, originally developed by Bolland, Gee and
co-workers for rubbers and lipids, is now widely applied to all types of polymeric materials …
co-workers for rubbers and lipids, is now widely applied to all types of polymeric materials …
Advanced electrocatalytic redox processes for environmental remediation of halogenated organic water pollutants
Halogenated organic compounds are widespread, and decades of heavy use have resulted
in global bioaccumulation and contamination of the environment, including water sources …
in global bioaccumulation and contamination of the environment, including water sources …
Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems
The first hyperpolarizability (β) of representative push–pull π-conjugated compounds has
been calculated at several levels of approximation to assess the effects of electron …
been calculated at several levels of approximation to assess the effects of electron …
TAMkin: a versatile package for vibrational analysis and chemical kinetics
A Ghysels, T Verstraelen, K Hemelsoet, M Waroquier… - 2010 - ACS Publications
TAMkin is a program for the calculation and analysis of normal modes, thermochemical
properties and chemical reaction rates. At present, the output from the frequently applied …
properties and chemical reaction rates. At present, the output from the frequently applied …
Regioselective radical α-borylation of α, β-unsaturated carbonyl compounds for direct synthesis of α-borylcarbonyl molecules
Organoboron compounds are highly valuable in synthetic chemistry. In particular, α-
borylcarbonyl compounds have shown versatile synthetic applications, owing to fruitful …
borylcarbonyl compounds have shown versatile synthetic applications, owing to fruitful …
Exceptional Sensitivity of Metal−Aryl Bond Energies to ortho-Fluorine Substituents: Influence of the Metal, the Coordination Sphere, and the Spectator Ligands on M …
DFT calculations are reported of the energetics of C− H oxidative addition of benzene and
fluorinated benzenes, ArFH (ArF= C6F n H5− n, n= 0− 5) at ZrCp2 (Cp= η5-C5H5), TaCp2H …
fluorinated benzenes, ArFH (ArF= C6F n H5− n, n= 0− 5) at ZrCp2 (Cp= η5-C5H5), TaCp2H …
Computational study of bond dissociation enthalpies for lignin model compounds. Substituent effects in phenethyl phenyl ethers
Lignin is an abundant natural resource that is a potential source of valuable chemicals.
Improved understanding of the pyrolysis of lignin occurs through the study of model …
Improved understanding of the pyrolysis of lignin occurs through the study of model …