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.!