Category: Publications

September 12, 2017

The collaboration between the Cossairt and Li group at UW produces an ACS Editor’s Choice paper published in Chemistry of Materials.

In this paper we report the conversion of an InP Magic Size Cluster (MSC) to a Cd3P2 MSC through a cation exchange mechanism, and attempt to shed light on the evolution of the physical and electronic structure of these clusters during the transformation. We demonstrate retention of the original InP MSC crystal lattice as Z-type […]

August 2, 2017

GUGA TD-CI paper is now online

Dynamic electric properties are most commonly determined by applying linear and nonlinear response theory. This is often a sequential process as each order of response depends on the solution for the previous lower order. Response theory is a perturbative approach and is not directly amenable to modeling time-resolved spectroscopies or experiments involving exotic pulse shapes. […]

June 26, 2017

Plasmon decay paper is now online

A new paper discussing plasmon decay in metal nanoparticles has been published online in the Journal of Physical Chemistry C and can be found here. In this paper, a linear silver chain is chosen as a prototype of silver nanorods. The formation and evolution of transverse (orthogonal to the chain) plasmons has been studied through […]

May 15, 2017

Paper on Excited State Raman is now online

Time-resolved Raman spectroscopy has proven useful for studying the formation of polarons in conjugated polymers, verifying the presence of reactive intermediates in photochemical reactions, investigating nonradiative transitions in the short lifetime of the photoexcited species, and resolving electron−phonon coupling strengths and exciton dissociation in crystalline materials. We extended the recently published transient vibrational analysis to […]

May 15, 2017

Vibrational Perturbation Theory with TDDFT Paper is now online

With the recent (yet to be published) work by us and collaborators at Gaussian on the efficient implementation of the analytic TDDFT energy Hessians, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces. We also explore the use […]