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Understanding the fate of electronically excited states by quantum chemical calculations
(Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS, 2023)
The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer
states. Different (de)localization ...
Modeling metal-ligand bonds – from ground to excited states
(Frankfurt, Germany : MBN Research Center gGmbH, 2022)
In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly
based on the density functional calculations. The influence of the excited states on the electronic ground state ...
Quantum chemical insight into excited states of organometallic molecules
(MBN Research Center gGmbH, 2023)
In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent ...
Modeling metal-ligand bonds – from ground to excited states
(TMMagCat project, 2022)
In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly based on the density functional calculations. The influence of the excited states on the electronic ground state and ...