Yu Harabuchi

TL;DR: The present hybrid method of SMF/ADDF and SF-TDDFT is shown to be a promising approach to locate S0/S1-MECIs of large systems automatically with modest computational costs.

TL;DR: The present model explains the counterintuitive substitution effects of bromine on the RISC rate constants of previously unknown molecules, providing a predictive tool for material design.

TL;DR: Computational results are in remarkably good agreement with the experimental findings of recent femtosecond pump-probe photoionization spectroscopy, supporting the coexistence of more than one tautomers in the photophysics of isolated cytosine and that each tautomer exhibits a different excited-state lifetime.

TL;DR: The mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide complexes Re(X)(CO)3(bpy) (X = Cl, Br, I) is studied by exploring the structural deformations when going from Franck-Condon (FC) to critical geometries in the low-lying singlet and triplet excited states and by selecting the key vibrational modes.

TL;DR: Minimum energy conical intersection geometries were searched for polycyclic aromatic hydrocarbons and the energy barriers to the obtained MECIs showed a correlation with their fluorescence quantum yields, providing a theoretical rationale for the size dependence of the fluorescence Quantum yields seen in these PAHs.