In essence, this work discusses a simple scheme to compute the fine–structure splittings (FSS) of molecules using the pp-TDA. From the converged wave function of the (+2) cation of molecular systems, the neutral excitation energies may be recovered via the pp-TDA. If the cation was converged using a relativistic Hamiltonian, orbitals with total angular momentum . . .
The group has used its experience in modeling doped nanoclusters to tackle the challenge of predicting the optical properties of nitrogen-vacancy (NV) color centers in quantum-confined nanodiamonds. As NV-containing diamonds approach the nanosize (d≈5 nm), they show promise for many technological applications, such as quantum computing, ultra-sensitive magnetometry, and bio-labeling. Doping may introduce new sub-band . . .
We recently extended electronic dynamics to include relativistic effects, such as spin-orbit coupling. These effects are critical when investigating heavy elements and spin phenomena in chemistry. Using our new method, we showed how you can easily obtain the full absorption spectrum for molecules and atoms that includes otherwise spin-forbidden processes. Non-relativistic theories cannot capture these . . .
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 . . .
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.
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).
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 . . .
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, . . .