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).
Grad students Xochitl and Joel are both doing summer internships. Xochitl is working at Lawrence Livermore National Laboratory with Xavier Andrade and Joel is working at the Department of Justice. High-school student Chou Xiong is back for another summer internship with the Isborn group before heading to UC Irvine for his undergrad degree.
Since Christine is still overwhelmed with keeping an infant alive, Aleksey will take her place at the Air Force Office of Scientific Research Organic Materials Portfolio Review Meeting. There he will showcase our results for modeling the linear absorption spectra of disordered chromophore aggregates, as well as see what other exciting research is happening in the field of organic materials.
The Isborn group presents their research at the ACS meeting in SF. Makenzie picks up her Wiley post-doc award, Xochitl and Joel both give posters, and Jessica wins a prize for undergraduate poster! Baby Joe makes an appearance to cheer everyone on.
Joel's paper in J. Chem. Theory Comp. examines the size of QM region necessary for computing converged aqueous absorption spectra for solutes of varying polarity. We used large QM solvation regions (up to 400 QM water molecules) to study if nonpolar solutes required less QM solvent to converge excitation energies and oscillator strengths. Surprisingly, we found that the convergence of the excitation energies computed with the CIS method correlated with solute polarity, but those for the TDDFT method did not.