September 14, 2016

Studying Polaron Pair Formation with Ehrenfest Dynamics

A detailed understanding, with atomistic resolution, of the formation and dynamics of quasiparticles in semiconducting organic polymers is necessary in order to improve their performances. In this context a theoretical-computational approach based on the non-adiabatic excited state Ehrenfest dynamics is appropriate to describe both the formation and the evolution of such quasiparticles. In particular, in […]

September 3, 2016

Hongbin Liu wins CEI Graduate Fellowship

Congratulations to Hongbin Liu on winning a Graduate Fellowship from the UW’s Clean Energy Institute! This is a prestigious award granted to UW students working on next generation solar energy and electrical energy storage.

August 15, 2016

David Lingerfelt is a Ph.D. Candidate

Congratulations to David Lingerfelt on passing his general exam and graduating to candidacy. He presented some of his recent work resolving vibronically broadened absorption spectra using Ehrenfest nuclear dynamics (coming soon to a peer-reviewed journal near you).

July 11, 2016

Modeling the effects of relativity on the excited states of atoms and molecules

Einstein’s special relativity in known to measurably affect the time read by clocks on high speed jets, but it influences atomic clocks as well. Indeed, relativistic effects are ubiquitous in chemistry, bringing about the lustrous coloration of gold and the low melting point of mercury. Even more interestingly, relativity produces new magnetic interactions between the […]

July 11, 2016

The joint effort between the Turecek, Bush and Li groups boasts a new publication

Ab initio molecular dynamics (AIMD) with density functional theory was applied to explore conformational motions and collisional cross section of folded and extended conformers of double charged peptide ions. Even though we were able to show that AIMD trajectory calculations reveal fast stages of conformational unfolding and refolding in conformers occurring within ca. 4 ps, […]