Nonradiative Recombination in Perovskites

Check out Mike’s new paper in JPCA!  In it, we analyze the low propensity for nonradiative recombination in lead halide perovskites by identifying and characterizing conical intersections in two models of the surface of CsPbBr3.  We only find conical intersections that are inaccessible upon excitation across the bulk band gap.  Analysis of the electronic structure around these intersections suggests that the ionic nature of the material contributes to the high energy of the intersections.

New Paper on Solution of the Vibrational Schrodinger Eq. around Conical Intersections

In Dmitry’s first paper in the group, he demonstrates that numerically exact solution of the vibrational Schrodinger equation in the adiabatic representation around a conical intersection in a finite basis is only possible if that basis contains discontinuous functions.  We demonstrate an approach based on a basis of discontinuous functions on a 2-D model and discussed how our approach could be extended to more dimensions.

New Year’s Eve Featured Article in JCP on Roaming H2

Check out our most recently article with the Dantus group, investigating the formation of H3+ by H2 roaming in thiols, for comparison with our past work in alcohols.  Though easier to ionize, H3+ yields in thiols are actually lower than in equivalent alcohols.  Electronic structure calculations carried out by recently-graduated Dantus group member and friend of the group Muath Nairat provide an interesting explanation.

Also, congrats to Muath, who is starting a postdoc in the Schlau-Cohen group at MIT!

Roaming H2 in Nat. Comm.

Check out our recent collaborative effort with the Dantus group  and Ned Jackson at MSU and researchers at Kansas State University in Nature Communications.  In conjunction with experiment, Dantus group member Muath Nairat conducted GPU-accelerated AIMD simulations of an intriguing chemical reaction: the formation of H3+ upon double ionization of small organic molecules in strong laser fields.  It is found that H3+ forms when a roaming H2 molecule abstracts a proton from the remaining molecular fragment. Our GPU-accelerated CASCI code enabled excellent sampling of trajectories on a potential energy surface that provided a balanced treatment of closed shell and radical reaction pathways.

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