Check out Yinan’s newest paper in J. Chem. Phys, which describes our evolutionary approach to the design of fluorophores for light emitting diodes.  We identify several classes of molecules which are predicted to have a high propensity for thermally activated delayed fluorescence, and also demonstrate our genetic algorithm approach to provide an efficient sampling of chemical space.

Yinan’s newest paper on conical intersections which arise upon oxidation of the silicon surface is in J. Phys. Chem. C.!  We show that several different silicon epoxide defects exhibit low-lying intersections, and suggest routes to experimental confirmation of these predictions.  Check it out!

What better way to ring in the new year than to read about electronic structure theory!  Check out Yinan’s new paper in JCP on a novel multireference electronic structure approach for excited states: the CISNO-CASCI method.  CISNO-CASCI is more computationally efficient than traditional state averaged (SA-) CASSCF, and unlike SA-CASSCF it provides size intensive vertical excitation energies, making it well suited for nanoscale systems composed of multiple excitable subsystems.  Enjoy!

Update:  We’re on the cover!

Yinan and I recently collaborated with the group of Marcos Dantus and Ned Jackson to study the ionization of polyatomic molecules in strong laser fields.  Together, we find that seemingly similar organic molecules (ortho/meta/para isomers of methyl acetophenone, for example) can behave very differently under strong laser fields, and that these differences in behavior can be explained if we hypothesize that, even under strong field conditions, ionization leaves behind a relatively cold ion in its electronic ground state.  In fact, small energetic differences attributable to positional isomerism are still at work even at >10^13 W / cm^2!  Check it out.

Our paper with the Lunt group is on the cover of the most recent issue of Advanced Optical Materials.  That TLSC sure is transparent!