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RISTheoretical and empirical investigation on Ni-based catalyst structures for olefin polymerization
shielding of axial sites, electron density, chemical hardness and lower HF energy and weaker electrophilicity index indicated characteristics of an effective catalyst in polymerization of olefin....
Quantum Chemistry Study on the Mechanism of Oxidation of Cysteine to Cystine Using Hydrogen Peroxide
Quantum chemistry calculations have been performed to investigate the kinetic and mechanism of cysteine oxidation using the hydrogen peroxide. For this reaction, four major possible mechanisms have been proposed including ...
A Comprehensive Study of the Solvent Effects on the Cycloaddition Reaction of Diethyl Azodicarboxylate and Ethyl Vinyl Ether: Efficient Implementation of QM and TD-DFT Study
on the reaction path and electron density of the C2AN6 critical bond as the reaction coordinate at the TS was investigated.
Calculated rate constants in various solvents showed that increase in the activation dipole moment accelerates the reaction. Based...
DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions
Three types of the cyclic peptides constructed of four sequences of glycine
(CP1) and alanine (CP2) and two sequences of glycine-valine molecules (CP3)
have been employed for selective complexation with Be2+, ...
Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation
The investigation of thermodynamic and kinetic behavior of the carbon dioxide activation in the presence of the phosphorus ylides (P-ylides) is the main purpose of this study. Different substituents on the carbon atom of ...