Study Type: simulation/modelling
Author Name: Pantazis, Dimitrios A.
Author Organization: Max-Planck-Institut für Kohlenforschung
1 to 2 of 2 Results
May 6, 2022
Drosou, Maria; Pantazis, Dimitrios A., 2022, "DLPNO-CCSD(T) calculations for mononuclear Fe complexes", https://doi.org/10.17617/3.XWIA1R, Edmond, V1
Orca output files of DLPNO-CCSD(T) calculations on Fe complexes. Based on these results electronic energy differences between the high- and low-spin state isomers can be computed. Each directory contains results for each of the complexes as numbered in the original research paper... |
Aug 16, 2021
Sirohiwal, Abhishek; Pantazis, Dimitrios A., 2021, "Electrostatic Profiles of Photosynthetic Pigments", https://doi.org/10.17617/3.7f, Edmond, V1
Computed electrostatic potentials for eight photosynthetic pigments in their ground and first excited states. |