Category: Publications

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

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 […]


February 18, 2016

The Direct (Meta) Surface Hopping Paper is Online

David, David, and Alessio’s direct fewest switches surface hopping development paper was accepted to JCTC. Along with details of an efficient implementation of this popular non-adiabatic molecular dynamics approach for low-scaling, single reference excited state methods, a technique in the spirit of “meta-dynamics” that utilizes time-dependent perturbation theory and biased surface hopping trajectories to study […]