DFT-based Green's function pathways model for prediction of bridge-mediated electronic coupling
Author:
Affiliation:
1. University of Zürich
2. Zürich
3. Switzerland
Abstract
New LMO-GFM methodology enables intuitive understanding of electron tunneling in terms of through-bond and through-space interactions.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01861G
Reference63 articles.
1. A New Framework for Electron-Transfer CalculationsBeyond the Pathways-like Models
2. A comparison of through-space and through-bond coupling for tunneling in alkane chains
3. Distance Dependence of Electronic Coupling through Trans Alkyl Chains: Effects of Electron Correlation
4. Multiple versus single pathways in electron transfer in proteins: Influence of protein dynamics and hydrogen bonds
5. A predictive theoretical model for electron tunneling pathways in proteins
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