scholarly journals Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution

2007 ◽  
Vol 126 (22) ◽  
pp. 224514 ◽  
Author(s):  
Takeshi Yamamoto ◽  
Shigeki Kato
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
External Potential ◽  
Transfer Rates ◽  
Proton Coupled Electron Transfer ◽  
Potential Representation

scholarly journals The Chemical Problem of Energy Change: Multi-Electron Processes

2012 ◽  
Vol 65 (6) ◽  
pp. 591 ◽  
Author(s):  
Joseph L. Hughes ◽  
Elmars Krausz
Keyword(s):  
Electron Transfer ◽  
Food Sources ◽  
Chemical Research ◽  
Activation Barriers ◽  
Transfer Rates ◽  
Proton Coupled Electron Transfer ◽  
Contemporary Issue ◽  
New Directions ◽  
Far From Equilibrium ◽  
Chemical Problem

This special issue is focussed on arguably the most important fundamental question in contemporary chemical research: how to efficiently and economically convert abundant and thermodynamically stable molecules, such as H2O, CO2, and N2 into useable fuel and food sources. The 3 billion year evolutionary experiment of nature has provided a blueprint for the answer: multi-electron catalysis. However, unlike one-electron transfer, we have no refined theories for multi-electron processes. This is despite its centrality to much of chemistry, particularly in catalysis and biology. In this article we highlight recent research developments relevant to this theme with emphasis on the key physical concepts and premises: (i) multi-electron processes as stepwise single-electron transfer events; (ii) proton-coupled electron transfer; (iii) stimulated, concerted, and co-operative phenomena; (iv) feedback mechanisms that may enhance electron transfer rates by minimizing activation barriers; and (v) non-linearity and far-from-equilibrium considerations. The aim of our discussion is to provide inspiration for new directions in chemical research, in the context of an urgent contemporary issue.

Ab Initio Based Calculations of Electron-Transfer Rates in Metalloproteins

2005 ◽  
Vol 109 (4) ◽  
pp. 1618-1625 ◽  
Author(s):  
Tatiana R. Prytkova ◽  
Igor V. Kurnikov ◽  
David N. Beratan
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Transfer Rates

scholarly journals Introducing a closed system approach for the investigation of chemical steps involving proton and electron transfer; as illustrated by a copper-based water oxidation catalyst

2017 ◽  
Vol 19 (6) ◽  
pp. 4208-4215 ◽  
Author(s):  
Jessica M. de Ruiter ◽  
Francesco Buda
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Reaction Mechanism ◽  
Ab Initio ◽  
Closed System ◽  
Water Oxidation ◽  
System Approach ◽  
Oxidation Catalyst ◽  
Proton Coupled Electron Transfer

We present an ab initio molecular dynamics approach to characterize proton-coupled electron transfer catalytic steps and identify the preferred reaction mechanism.

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