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.

Welcome Dylan and Derek!

Welcome to first year graduate student Dylan Hardwick, who has just joined our group!

Also a belated welcome to undergraduate student Derek Metcalf, who has been working with us since the beginning of the semester on developing protocols to model the ligand donor ability in late transition metal compounds!

 

 

Thanks to the ACS COMP division!

Ben is both honored and grateful that the ACS COMP division is awarding him the Spring 2017 OpenEye Outstanding Junior Faculty Award in Computational Chemistry.  This award will support Ben’s travel to the spring 2017 national meeting of the ACS in San Francisco to present a poster titled “Multireference Quantum Chemistry and Conical Intersections at the Nanoscale.”  See you there!

New Paper on Silicon Surface in JPC C

Check out Yinan’s most recent paper in JPC C.  It describes our study of silanol groups on the surface of silicon nanocrystals.  We find that the conical intersections in such systems are high enough in energy not to quench visible light photoluminescence.  This is the first time the we have used analysis of conical intersections to show from first principles that a surface is well passivated against non-radiative recombination.

Blog at WordPress.com.

Up ↑