Makenzie's paper published in J. Phys. Chem. B shows how to more accurately model processes (such as electronic excitation) in solution by combining a quantum mechanical treatment of solvent molecules near to the active site with a polarizable continuum model.
1st year grad students Karnamohit Ranka and Paniz Rahmani join the group. Welcome! Karnamohit brings expertise in electronic structure methods from his time in Rod Bartlett's group at QTP. Paniz is rotating through the group while she decides if she wants to jump away from her previous experience studying hydrogen tunneling in enzymes into the world of simulations and computational chemistry.
Christine heads to the ACS Meeting in Washington DC for the session on "Electronic Structure Methods in Complex Systems", organized by Sahar Sharifzadeh, James Shephard, and Filipp Furche. Her parents and 4 month old Baby Joe are coming along, too! It will be exciting to experience the big solar eclipse surrounded by a bunch of scientists.
Christine is an organizer for the TDDFT summer school in Telluride (funded by DOE, MolSSI, RCSA, and Psi-K), and then the Excited States workshop the following week. 33 students & post-docs (including Jacob!) get to dig deep into TDDFT theory and get their hands 'dirty' running calculations in Octopus and NW Chem. Thanks to all the instructors: Neepa Maitra, Andre Schleife, Mark Casida, Lucia Reining, Kieron Burke, Shane Parker, Ken Lopata, Niri Govind, Xavier Andrade, and Alberto Castro. And a happy birthday to Giovanni Vignale!
Aleksey's research comparing absorption spectra predicted by the exciton model and TDDFT is published in JCTC. In this paper, we examined the validity and accuracy of the exciton model for disordered aggregates of highly polar chromophores in close proximity (with high number density).