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 […]

June 1, 2017

Greta Donati has the best Ph.D. Thesis in Theoretical-Computational Chemistry in Italy

Congratulations to our postdoc Greta Donati on winning the Giuseppe del Re Award for Best Ph.D. Thesis in Theoretical-Computational Chemistry from the Italian Chemical Society. It is a much deserved award highlighting here accomplishments.

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 […]

May 12, 2017

David Williams-Young wins ACS CCG Award

Congratulations to David on winning the ACS Chemical Computing Award! This honor is given in recognition of impactful computational research. He will attend the next national ACS meeting to present a poster detailing his recent work.