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, […]

June 28, 2016

Modeling ECD with Real-Time Electronic Dynamics

Different enantiomers of chiral molecules absorb left- and right-handed circularly polarized light differently. This is the physical basis of circular dichroism (CD) spectroscopy, and is one of the most powerful experimental techniques for characterizing enantiomers. Unfortunately, calculating CD spectroscopy is an extremely challenging task. In “An Atomic Orbital Based Real-Time Time-Dependent Density Functional Theory for […]