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!

Christine receives the ACS Open Eye Outstanding Junior Faculty Award in Computational Chemistry

March 12, 2016

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.

Our real-time TDDFT tutorial review article is now online

February 9, 2016

Makenzie and Christine have put together a tutorial review on using the real-time TDDFT method for modeling electron dynamics.

See the IJQC article here: