Check out our work with the group of Richard Lunt of the MSU Chemical Engineering Department in our new paper in Advanced Optical Materials.  With the goal of using windows for solar energy conversion, Richard’s group has developed devices which are nearly perfectly transparent to visible light, but use IR absorbing/emitting chromophores to concentrate light on photovoltaic cells around the edge of the device.  Our calculations point towards ways to optimize the chromophores for larger devices by minimizing reabsorption losses.

Check out Yinan’s new paper in JPC C on the photodynamics of silicon-oxygen double (Si=O) bonds.  Though Si=O defects have previously been hypothesized to be the source of the photoluminescence of oxidized silicon nanocrystals, we show that excited Si=O bonds can undergo efficient non-radiative decay via conical intersection on timescales shorter than the experimental lifetime.

Check out Garrett’s paper in J. Phys. Chem. C, which describes the theoretical prediction of an unusual mechanism for polaron formation in graphitic carbon nitrides, a class of metal-free photocatalysts.  This work was done in collaboration with Andrew Baczewski at Sandia National Lab.  Congrats to Garrett and former summer student Dan Little (currently of the Hamann group) on their first scientific paper!

Check out our recent work with the research group of Aaron Odom, helping to understand the unusual structure and reactivity of a their recently discovered 4-coordinate ruthenium imido complex.

We’ve been working with the group of Prof. Piotr Piecuch to apply two tiers of parallelism to optimize molecular geometries at the CCSD(T) level of theory.  Check out our application of this procedure to gold clusters, recently published as a communication in J. Chem. Phys.

Also, don’t miss Yinan’s recent article in JCP on spatial symmetry breaking in MCSCF wavefunctions and his JCP communication on non-radiative decay via conical intersections at semiconductor defects.

[Update:  Our joint article with the Piecuch group made JCP’s list of the 20 most downloaded articles in September!]

Check out Yinan’s communication in J. Chem. Phys. demonstrating that conical intersections in models of defects at the silicon-silicon oxide interface facilitate ultrafast non-radiative decay.  Decay via such conical intersections may play a role in determining the photoluminescence spectrum of oxidized silicon nanoparticles.

Also, don’t forget to take a look at his recent J. Chem. Phys. article on preventing symmetry breaking in multireference wavefunctions.

Congratulations to Yinan on his first paper!  It presents SEAS-CASCI, our scheme for computing multireference wavefunctions of electronic excited states without suffering unphysical spatial symmetry breaking.  Check it out over at J. Chem. Phys.!