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.

New Paper on Quantifying the Effect of Stokes Shift on Efficiency in TLSCs

Check out Wei-Tao’s new paper in Sci. Rep. in which we discuss the effect of Stokes shift on the efficiencies of translucent luminescence solar concentrators based on cyanine dyes.

Sadly, this work is dedicated to the memory of great friend and scientist Seth Olsen who passed away suddenly earlier this year.  Cyanine dyes were among our common interests, and I learned a lot about them from reading his papers and talking to him.  He is greatly missed.

Thanks to NSF for support!

We’ve enjoyed a very fruitful collaboration with the Dantus group–world-leading experts in laser pulse shaping–for a number of years now.  We are very grateful to the NSF for supporting our latest effort to develop strategies to control energy flow in large molecules in the condensed phase through a QLC-EAGER grant.  Thanks NSF!

Welcome Adam!

Welcome to Adam Hartley!  Adam is an undergraduate researcher visiting us from Erskine College.  Adam will be working on modeling Auger recombination processes.

Congratulations, Derek!

Congratulations to Derek Metcalf, who will graduate with his B.S. in Chemical Engineering this week!  Derek will be heading south to join the Chemistry Ph.D. program at Georgia Tech this summer.  Derek has done great work on a number of project, and we’re looking forward to seeing more great things from him.  Congratulations and good luck, Derek!

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