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Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction
(2021-01-14)
Here, we demonstrate the feasibility of hybrid computational methods to predict the homogeneous electron exchange between the ferrocene and its oxidized (ferrocenium) state. The free energy for ferrocene oxidation was ...
Lollipop-induced oral lichenoid reaction in a child
(2016-11-01)
Background: Oral lichenoid reactions (OLRs) have been rarely reported in pediatric patients. Case Report: This article reports an unusual case of a 15-year-old girl who had white plaques in tongue and buccal mucosa oral ...
In-medium full-folding model approach to quasielastic (p,n) charge-exchange reactions
(2007)
A microscopic description of the quasielastic (p,n) charge-exchange reaction (here, charge-exchange scattering between analog states) is presented and discussed. Emphasis is focused on the spin-isospin structure of the ...
Kinetic study of the photo-Fenton degradation of formic acid: Combined effects of temperature and iron concentration
(Elsevier, 2009-02)
This study is focused on the kinetic modelling of the Fenton and photo-Fenton degradation of a model pollutant (formic acid) in aqueous solution, for relatively low iron concentrations (1–9 ppm). The reaction rate expressions ...
Proton Displacements Coupled to Primary Electron Transfer in the Rhodobacter Sphaeroides Reaction Center
(American Chemical Society, 2013-05)
Using first-principles molecular dynamics (AIMD) and constrained density functional theory (CDFT) we identify the pathway of primary electron transfer in the R. Sphaeroides reaction center from the special pair excited ...
Electro-adsorption reactions and surface mobility of electro-adsorbed species sensed by scanning electrochemical induced desorption
(Elsevier Science Sa, 2016-08)
A theoretical analysis of electro-adsorption reactions and of the surface diffusion of electro-adsorbed species based on scanning electrochemical microscopy (SECM) in the feedback mode, usually known as scanning electrochemical ...
Sensing electroadsorption reactions and surface mobility of electroadsorbed species by scanning electrochemical induced desorption
(Elsevier Science Sa, 2016-08)
A theoretical analysis of electro-adsorption reactions and of the surface diffusion of electro-adsorbed species based on scanning electrochemical microscopy (SECM) in the feedback mode, usually known as scanning electrochemical ...