Journal: Chemical Science

Article Title: Two- and three-photon processes during photopolymerization in 3D laser printing †

doi: 10.1039/d4sc03527e

Figure Lengend Snippet: Jablonski diagram of DETC. Excited states were optimized in acetonitrile (PCM model) using TD-CAM-B3LYP-D3(BJ)/def2-TZVP level of theory. Adiabatic energy values, including zero-point-energy (ZPE) correction, are reported in eV. Rates of transitions between different states, calculated using electronic structure parameters, obtained with TD-DFT approach, are listed in . Note: besides phosphorescence, nonradiative decay from the lowest triplet state to the ground state can also occur (not shown in the figure).

Article Snippet: The quality of the TD-DFT setup for vertical excitation energies of DETC was confirmed by the GW (one-body Green's function with the dynamically screened Coulomb interaction) approximation and Bethe–Salpeter equation (BSE) implemented in TURBOMOLE v7.4 (see Tables S2 and S22 ).

Techniques:

Journal: The Journal of Chemical Physics

Article Title: TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

doi: 10.1063/5.0004635

Figure Lengend Snippet: Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, TDDFT, and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.

Article Snippet: The state-of-the-art DFT and TDDFT implementations in TURBOMOLE have been shown to be well suited for predicting the electronic structure and properties of rare-earth and actinide complexes.

Techniques: Functional Assay