Summer internships: Xochitl, Joel, and Chou

June 1, 2017

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.

Aleksey heads to Washington DC to the AFOSR Organic Materials meeting

May 12, 2017

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.

Joel's paper on computing converged QM/MM absorption spectra is accepted in JCTC

March 31, 2017

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 is accepted to the ACS UG COMP Workshop

November 11, 2016

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.

Dr. Tim Zuehlsdorff joins the group

October 12, 2016

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!