Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Feng-Chao Cui"'
Publikováno v:
Chemical Science. 13:6283-6290
It is highly desirable to reduce the environmental pollution related to the disposal of end-of-life plastics.
Publikováno v:
Chinese Journal of Polymer Science. 39:640-650
Conformation and dynamical evolution of block copolymers in shear flow is an important topic in polymer physics that underscores the forming process of various materials. We explored deformation and dynamics of copolymers composed of rigid or flexibl
Publikováno v:
Physical Chemistry Chemical Physics. 20:22576-22584
By Brownian dynamics simulations we study the simultaneous polymer chain growth process with the coexistence of bulk and surface initiators. We find that when the surface initiator density is low enough, the practical experimental way to estimate the
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(37)
In this study, using dissipative particle dynamics simulations coupled with the stochastic reaction model, we investigate the polymerization-induced polymer aggregation process and the polymer aggregation-enhanced polymerization process in a binary s
Publikováno v:
The Journal of Organic Chemistry. 77:1457-1467
Organotin-mediated regioselective protection has been extensively used in organic synthesis for many years. However, the mechanistic origin of the resulting regioselectivity is still not clear. By the comparison of the steric and stereoelectronic eff
Publikováno v:
The Journal of Physical Chemistry B. 115:8033-8037
Quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations were performed to investigate the methylation of 6-mercaptopurine catalyzed by thiopurine S-methyltransferase. Several setups with different tautomeric forms and orientati
Publikováno v:
Journal of Theoretical and Computational Chemistry. 10:231-244
The mechanism and kinetics of the reaction of CH3OCF2CF2OCH3 with OH radicals have been studied theoretically by a direct density functional theory dynamics method. All possible H -abstraction channels and displacement processes taking place on two d
Publikováno v:
Chemical Physics Letters. 501:502-507
The methyl-transfer reaction mechanism catalyzed by Isoflavone O -methyl-transferase (IOMT) and the roles of several residues around the active site are investigated by employing density functional method. The calculations confirm that the proton tra
Publikováno v:
The journal of physical chemistry. B. 116(19)
Aliphatic aldoxime dehydratase (Oxd) catalyzes the dehydration of aliphatic aldoximes (R-CH═N-OH) to the corresponding nitriles (R-C≡N). Quantum mechanics/molecular mechanics (QM/MM) calculations are performed to elucidate the catalytic mechanism
Publikováno v:
Journal of computational chemistry. 32(14)
The mechanism of the methyl transfer catalyzed by chalcone O-methyltransferase has been computationally investigated by employing the hybrid functional B3LYP. Two models are constructed based on the two conformations of the substrate isoliquiritigeni