Check out Wei-Tao’s new paper in Chem. Sci.  It describes an ab initio molecular dynamics (AIMD) study of non-radiative recombination in silicon nanoparticles (up to 1.7 nm) with dangling bond defects on their surfaces.  These mark the first AIMD studies of semiconductor nanomaterials carried out using a multireference description of the electronic structure capable of accurately modeling the PES in the neighborhood of conical intersections involving the electronic ground state.

Also, congrats to Wei-Tao on his first first-author paper in the Levine group!

Check out our recent paper with Ed Hohenstein reporting analytic gradients for the CISNO-CASCI method.  CISNO is an efficient, well-behaved, and size-intensive alternative to SA-CASSCF for modeling nonadiabatic dynamics near conical intersections.

Check out our most recent collaborative effort with the Dantus group, published in Scientific Reports.  This paper describes a combined experimental and theoretical study of the mechanisms of H₃⁺ formation from methanol in a strong laser field.  Two different mechanisms were observed in AIMD simulations at the full-valence CAS level (carried out by Muath using Scott’s GPU-accelerated CAS code).

Also check out this awesome video on this work, created by Dantus-group undergraduate Patrick Pawlaczyk.