Theoretical kinetics study

The molecular properties of apigenin, luteolin and nevadensin which are three naturally flavonoid compounds have been studied theoretically by DFT method at 6- 311++G(d,p) level. All FMO analysis, mechanism, and kinetics studied suggested that compound luteolin (3) was a promising antioxidant agent. The results indicated that HAT is thermodynamically preferred in the gas phase, and SPLET is the thermodynamically favorable pathway in methanol and water.

11p nguaconbaynhay10 19-02-2021 18 3   Download

C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical have been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) level of theory.

7p tamynhan6 14-09-2020 16 1   Download

Type I interferons (IFN) are important components of the innate antiviral response. A key signalling pathway activated by IFNais the Janus kinase⁄ signal transducer and activator of transcription (JAK⁄STAT) pathway. Major components of the pathway have been identified. However, critical kinetic properties that facilitate accelerated initiation of intracellular antiviral signalling and thereby promote virus elimination remain to be determined.

14p viettel02 19-02-2013 39 3   Download

The parametric transformation of acoustic and optical phonons in doped superlattices is theoretically studied by using a set of quantum kinetic equations for the phonons. The analytic expression of parametric transformation coefficient of acoustic and optical phonons in doped superlattices is obtained, that depends non-linear on the concentration of impurities. Numerical computations of theoretical results and graph are performed for GaAs:Si/GaAs:Be doped superlattices

6p tuanlocmuido 19-12-2012 43 4   Download