⌘+K

Pulse Explore Communities Researchers Journals

Home Communities Explore

October 25, 2019Physical Chemistry Chemical PhysicsOpen Access

Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

Pavan Kumar Behara Michel Dupuis

View Full Paper

Ask AI

Bookmark

Share

Abstract

CP2K implementation describing electron transfer in extended systems treated by periodic-DFT, including the calculation of electronic coupling transition element V AB .

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Behara et al. (2019) studied this question.

synapsesocial.com/papers/6a7001e953da1ffdb5079a61 https://doi.org/10.1039/c9cp05133c

View Full Paper

Ask AI

Bookmark

Share

Keep reading

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Exchange reactions and electron transfer reactions including isotopic exchange. Theory of oxidation-reduction reactions involving electron transfer. Part 4.—A statistical-mechanical basis for treating contributions from solvent, ligands, and inert saltOriginal Research · 1960 · 800 citations
2Chemical and Electrochemical Electron-Transfer TheoryReview · 1964 · 4,411 citations
3On the Theory of Electron-Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode ReactionsOriginal Research · 1965 · 2,790 citations
4Electron transfer reactions in chemistry. Theory and experimentOriginal Research · 1993 · 3,661 citations
5Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactionsOriginal Research · 1982 · 662 citations

More related papers

Microscopic examination of free-energy relationships for electron transfer in polar solvents1987
Investigation of the free energy functions for electron transfer reactions1990
Molecular model for aqueous ferrous–ferric electron transfer1988

More from Physical Chemistry Chemical Physics

Lead-Free Cs3MnCl5 and CsMnCl3 Crystals: Rapid on-chip Crystallization, Phase Transition and Fluorescence Sensing ApplicationsThu,
Mechanisms of CO2 and H2O Co-adsorption Behavior on Functionalized Porous Carbons: Perspectives of Molecular Clustering EffectThu,