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.
Jessica Maat (REU student with us during summer 2016 through the AIMM program) has been accepted to the ACS undergraduate computational workshop to be held at the April ACS meeting in San Francisco. Yay Jessica! Jessica will be presenting her work modeling the hyperpolarizabilities of chromophore dimers at the ACS COMP poster session.
Makenzie's paper (with undergrad Thomas Peev and high school student Chou Xiong) is accepted in J. Phys. Chem. B! This paper describes how to mix explicit quantum solvent with classical continuum and point charge models to obtain converged excitation energies in solution.
Tim brings a lot of expertise in TDDFT and modeling solvation from his Ph.D. experience with Peter Haynes at Imperial College and a post-doc with Mike Payne at the University of Cambridge. Welcome Tim!
Each year, the company Silicon Mechanics has a competition for the award of a high-performance computing cluster, including lots of memory, fast disk, and the latest GPUs. This year, Christine's proposal with other UC Merced science & engineering faculty has won! See more here.
At the ACS meeting in San Diego, Christine was presented with the ACS Open Eye Outstanding Junior Faculty Award in Computational Chemistry. Woo! This included a fabulous sushi dinner at Nobu and an honorarium.
A van load of 7 students from the Hratchian and Isborn groups headed to ACS to present at the poster session. Lee Thompson, Hrant, and Christine gave talks.