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charge-transfer state

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2 results in Keywords: charge-transfer state

Physical Chemistry

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Kevin Carter-Fenk, Christopher J. Mundy, John Herbert

Version 1 posted 28 April 2021

304

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Theoretical and Computational Chemistry

Electronic Couplings for Singlet Fission Processes Based on The Fragment Particle-Hole Densities

Yu-Chen Wang, Shishi Feng, Yi Kong, Xunkun Huang, WanZhen Liang, Yi Zhao

Version 2 posted 25 April 2023

313

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