June 11, 2017
Three graduate students recently defended and have earned their PhDs. Congratulations to Patrick Lestrange, Joshua Goings, and David Lingerfelt. All three began their graduate careers in 2012 and have worked closely together for the last ~5 years. It’s sad to see them go, but we wish them all the best.
June 1, 2017
Congratulations to our postdoc Greta Donati on winning the Giuseppe del Re Award for Best Ph.D. Thesis in Theoretical-Computational Chemistry from the Italian Chemical Society. It is a much deserved award highlighting here accomplishments.
May 15, 2017
Time-resolved Raman spectroscopy has proven useful for studying the formation of polarons in conjugated polymers, verifying the presence of reactive intermediates in photochemical reactions, investigating nonradiative transitions in the short lifetime of the photoexcited species, and resolving electron−phonon coupling strengths and exciton dissociation in crystalline materials. We extended the recently published transient vibrational analysis to […]
May 15, 2017
With the recent (yet to be published) work by us and collaborators at Gaussian on the efficient implementation of the analytic TDDFT energy Hessians, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces. We also explore the use […]
May 12, 2017
Congratulations to David on winning the ACS Chemical Computing Award! This honor is given in recognition of impactful computational research. He will attend the next national ACS meeting to present a poster detailing his recent work.