output
20072025
most citedProgress in Time-Dependent Density-Functional Theory

970 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2024Show all

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physics.chem-ph2024

Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CN

Ala Aldin M. H. M. Darghouth, Denis Magero, Mark E. Casida

Ruthenium(II) polypyridine compounds often have a relatively long lived triplet metalligand charge transfer (3MLCT) state, making these complexes useful as chromophores for photoac…

physics.chem-ph2024★ 1 cited

Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model

Anne Justine Etindele, Abraham Ponra, Mark E. Casida +2

Buckminsterfullerene, C, has not only a beautiful truncated icosahedral (soccerball) shape, but simple Hückel calculations predict a three-fold degenerate lowest unoccupied…