and denatured states and two transition states ensembles have been found at 453K temperature. Secondary structure analysis have shown that the structure of first transition state is more similar to the native state while the second transition state is more like...

A DFT study on the kinetics of the thermal decomposition of formaldehyde diperoxide has been performed. According to obtained data, the rate of the decomposition reaction with increasing the temperature is increased. ...

confirmed the covalent nature of S-O bond at the transition state of the reaction....

states have a covalent nature, because the ratios

of kinetic energy density to potential energy density at the corresponding bond critical

points are smaller than 0.5. Based on natural bond orbital analysis, during transition...

and by using 6-31G* basis set. The proposed transition state for the reaction was confirmed by DFT method, while the HF method has not been able to predict the transition state. Effect of the temperature and solvent has also been studied which is in good...

We have been examined two paths for the reaction, including the molecular and the radical mechanisms. The molecular mechanism consists of two cyclic transition states, the six-centered cyclic TS and the four-centered cyclic TS. Values...

A hybrid of density functional and molecular mechanic

calculations in the ONIOM method has been performed

to investigate the kinetics and mechanism of

aniline interaction with the side walls of ...

perturbation stabilization energies E(2) (kcal mol-

1). For the transition state, the E(2) values of Lp S107 to sigma*C28 – S107, Lp O108 to sigma*C28 – S107, LpO109 to sigma* C28 – S107, Lp O109 to sigma*C28 – S107 are 12.7, 54.3, 32.9 and 15.55 kcal...

on the time-dependent studies, using a conductor like polarizable continuum model solvation model, the solvent effects on the excitation energies of the reactants and

transition states (TSs) and the corresponding chemical shifts were analyzed. Finally...

Theoretical investigation by employing the density functional theory has been performed on the kinetics and mechanism of cyclo-diglycine (piperazine-2,5-dione) thermal decomposition reaction in the gas phase. Five major ...