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Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry
Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries
Simulated shielding performance of 2500 two-layer permutations of the first 50 chemical elements against trapped particles on GTO
Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions
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