Check out the group’s new JCP Perspective article on complete active space configuration interaction (CASCI) methods. In it, we argue that CASCI offers many advantages over the more widely used CASSCF approach, and we present several insights into orbital selection. In addition, we argue that CASCI is not just suitable for studying nanomaterials, but that it is more suitable for describing electronic excitations in nanomaterials than in smaller molecular systems.

Check out Fangchun and Wei-Tao’s new paper in J. Mater. Chem. C! In collaboration with experimentalists in the Borhan and Lunt groups at MSU, they developed a microscopic understanding of how cyanine dyes can be designed to have large Stokes shifts, desirable for applications is solar energy conversion, biomedical imaging, and other areas. This work is a JMCC HOT paper!