Ke-Li Han

TL;DR: This work explains nature's selection of sinapoyl malate rather than sinapic acid as the plant sunscreen molecule by utilizing femtosecond transient absorption spectroscopy and time-dependent density functional theory.

TL;DR: The rotational reorientation dynamics of 7-aminocoumarin derivatives with different alkylation degrees in methanol, dimethylformamide, and dimethyl sulfoxide have been investigated using femtosecond time-resolved stimulated emission pumping fluorescence depletion (FS TR SEP FD) spectroscopy to investigate the geometric structures of isolated coumarins and hydrogen-bonded complexes.

TL;DR: In this article, a lead-free double perovskite (CH3NH3)2AgBiI6) was synthesized and its electronic structure and optical properties using a combination of experiment and density functional theory.

TL;DR: The present time-dependent wave-packet calculation takes into account the Coriolis coupling (CC) and uses the accurate ab initio potential-energy surface of Palmieri et al. (2000) to show that the chance is slim for reactive resonances in total cross sections to survive through the partial-wave averaging.

TL;DR: A nonadiabatic quantum dynamics calculation involving four coupled potential energy surfaces and the spin-orbit coupling matrix for these states and the results show that the important discrepancy between theoretically calculated and experimentally measured intramolecular isotope effects can at least in part be attributed to significant nonadiABatic effects.