Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET) [PDF]
, 2022 The new types of elementary reaction in which a nucleophilic addition (A) to quinones is coupled with electron transfer (ET) and even further proton transfer (PT) are suggested herein by density functional theory calculation, which are called Addition ...
Aqeel, Hussein, Yumiao, Ma
core +1 more source
A density-temperature description of the outer electron radiation belt during geomagnetic storms [PDF]
, 2010 Bi-Maxwellian fits are made to energetic-electron flux measurements from seven satellites in geosynchronous orbit, yielding a number density (n) and temperature (T) description of the outer electron radiation belt.
Denton, Michael H. +2 more
core +4 more sources
Size-Dependent Errors in Real-Time Electron Density Propagation [PDF]
, 2023 Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within
Karnamohit, Ranka +3 more
core +2 more sources
Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer [PDF]
, 2022 The formal Diels-Alder (D-A) reaction of alkenes with 1,2-diimine and related substrates is designed and studied by density functional theory (DFT), multi-reference and quasi-classical trajectory calculations in the presence of a benzoquinone-based ...
Aqeel A., Husssein, Yumiao, Ma
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Electron Transfer of Functionalised Quinones in Acetonitrile [PDF]
, 2022 Quinones are redox active organic molecules that have been proposed as an alternative choice to metal-based materials in electrochemical energy storage devices.
Roxanne, Berthin +11 more
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ELECTRON TRANSFER NETWORKS [PDF]
, 2022 Developed in this article is the electron transfer network, a graph structure whose adjacent nodes are reversibly coupled chemically reactive species whose forward and reverse rate constants are calculated by semiclassical electron transfer theory ...
Harry, Gray, Harry Gray
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Comparative study of skimmianine as an adsorptive inhibitor on Al (110) and Fe (111) crystal surface, using DFT and simulation method [PDF]
Journal of Chemistry Letters, 2023 Aluminum and iron are very significant industrial materials that are used to make everything from car bodies to roofing sheets. Despite forming a layer of protection to prevent corrosion, they are still susceptible to corrosion in some environments ...
FATER IORHUNA +2 more
doaj +1 more source
Electrochemical and Mechanistic Study of Superoxide Scavenging by Pyrogallol in N,N-Dimethylformamide through Proton-Coupled Electron Transfer [PDF]
, 2022 Scavenging of electrogenerated superoxide radical anion (O2•−) by pyrogallol (PyH3) was investigated on the basis of cyclic voltammetry and in situ electrolytic electron spin resonance spectrum in N,N-dimethylformamide with the aid of density functional ...
N000638361 +10 more
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Multiple electron transfer pathways of tungsten-containing formate dehydrogenase in direct electron transfer-type bioelectrocatalysis [PDF]
, 2022 Tungsten-containing formate dehydrogenase from Methylorubrum extroquens AM1 (FoDH1) was investigated from structural biology and bioelectrochemistry.
Keiichi, Namba +9 more
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C—C bond formation in the intramolecular Diels-Alder reaction of triene amides
Heliyon, 2018 The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study.
Abdelilah Benallou +2 more
doaj +1 more source