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 […]


June 12, 2016

Three new PhDs to be reintroduced to society

It’s been a big month for the Li group with three students defending and gaining their doctorate degrees. Phu Nguyen kicked off the defenses on May 19 by discussing his work on molecular dynamics and modeling X-ray Absorption Spectroscopy. He has accepted a job at Amazon and has already started working there. Bo Peng defended […]


June 12, 2016

Following Ultrafast Electronic Dynamics with X-ray Transient Absorption

A new paper is now online published in collaboration with Lin Chen’s group at Northwestern University. Ultrafast electronic dynamics in an excited metalloporphyrin were tracked with X-ray Transient Absorption (XTA). These are some of the highest temporal resolution X-ray experiments performed with the Linac Coherent Light Source (LCLS). The XTA spectra were modeled with our […]