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Constrained Density Functional Theory

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2 results in Keywords: Constrained Density Functional Theory

Theoretical and Computational Chemistry

Computational Insights into Electrolyte-Dependent Li-ion Charge-Transfer Kinetics at the LixCoO2 Interface

Joakim Halldin Stenlid, Pjotrs Žguns, Daniele Vivona, Abhishek Aggarwal, Kiarash Gordiz, Yirui Zhang, Shakul Pathak, Martin Z. Bazant, Yang Shao-Horn, Artem Baskin, John W. Lawson

Version 2 posted 21 May 2024

382

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Theoretical and Computational Chemistry

Electronic Communication and Photoinduced Intramolecular Electron Transfer in Hybrid Ru(II)-Re(I) Complexes Using Eigenstate-Based and Diabatic-State-Based Models

Rangsiman Ketkaew

Version 3 posted 28 March 2022

468

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