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Constrained DFT

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2 results in Keywords: Constrained DFT

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts

Kareesa Kron, Samantha Gomez, Robert Cave, Shaama Mallikarjun Sharada

Version 1 posted 05 March 2020

609

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Physical Chemistry

Grand canonical rate theory for electrochemical and electrocatalytic systems I: General formulation and proton-coupled electron transfer reactions

Version 5 posted 12 June 2020

2,266

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