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.
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.
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.