Recent News

John Zhou’s paper introducing the TDDFT-ris model was recently published in The Journal of Physical Chemistry Letters. In this paper, we introduce a minimal auxiliary basis set approach to approximate TDDFT using a resolution-of-the-identity approximation with just a single s-function per atom. TDDFT-ris reproduces TDDFT excited states with a mean error of about 0.06 eV while reducing the cost by a factor of 200-300. The full paper is titled “Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules”.

Parker Group’s graduate student Ericka Roy Miller has published computational analysis supporting the synthesis and characterization of multilayer γ-graphyne, an exciting new semiconductor material. γ-graphyne is well poised to be the foundation of next generation of carbon-based devices, due to its direct band gap, ultrafast charge carrier mobility, strong physical durability, and high thermal conductivity. This work is part of an ongoing collaboration with the Rodionov Group in CWRU’s Department of Macromolecular Science and Engineering. Check it out in the Journal of the American Chemical Society, “Scalable Synthesis and Characterization of Multilayer γ-Graphyne, New Carbon Crystals with a Small Direct Band Gap”.

John’s paper showing how to speed up TDDFT calculations using a semiempirical model as a preconditioner was accepted for publication in The Journal of Chemical Physics. The paper is called “Accelerating molecular property calculations with semiempirical preconditioning”. In the paper, John combines the simplified TDDFT (sTDDFT) semiempirical models with iterative Krylov space methods to speed up ab initio TDDFT calculations by a factor of 1.5-3 with no tradeoff in accuracy.

Our collaborative paper with the Spitale group at the University of California Irvine was accepted for publication in Organic Letters. In the paper, titled “Mutually orthogonal bioconjugation of vinyl nucleosides for RNA metabolic labeling”, John and Srijana used DFT calculations to explain the origin of the observed mutual orthogonality of two reactions used to label vinyl nucleosides: one based on a Diels-Alder reaction with maleimide and the other based on a phospha-Michael addition reaction with tris(2-carboxyethyl)phosphine (TCEP).