Search

Content Types

Working Paper

(2)

Published Date

Last 3 years

(2)

Last 12 months

(1)

Keywords

Constrained density functional theory

Authors

2 results in Keywords: Constrained density functional theory

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

479

Downloads

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

453

Downloads