All Outputs (2)

Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane (2022)
Journal Article
Ji, L., Riese, S., Schmiedel, A., Holzapfel, M., Fest, M., Nitsch, J., …Marder, T. B. (2022). Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane. Chemical Science, 13, 5205-5219. https://doi.org/10.1039/d1sc06867a

Reversible conversion between excited-states plays an important role in many photophysical phenomena. Using 1-(pyren-2′-yl)-o-carborane as a model, we studied the photoinduced reversible charge-transfer (CT) process and the thermodynamic equilibrium... Read More about Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane.

Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations (2022)
Journal Article
Dillon, D. J., & Tozer, D. J. (2022). Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations. Journal of Chemical Theory and Computation, 18(2), 703-709. https://doi.org/10.1021/acs.jctc.1c00840

In direct energy Kohn–Sham (DEKS) theory, the density functional theory electronic energy equals the sum of occupied orbital energies, obtained from Kohn–Sham-like orbital equations involving a shifted Hartree exchange–correlation potential, which mu... Read More about Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations.