Recent News

November 8, 2021

John's work on semiempirical preconditioning published in JCP

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.

September 7, 2021

John and Srijana's work on labeling vinyl nucleosides published in Organic Letters

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).

August 12, 2021

John's work on azadipyrromethene dyes published in Inorganic Chemistry

Our collaborative paper with the Sauvé group (CWRU) was accepted for publication in Inorganic Chemistry. In the paper, titled “Tuning the properties of azadipyrromethene-based near-infrared dyes using intramolecular BO-chelation and peripheral substitutions”, John used DFT calculations to understand the structural origin of the optical and electronic properties of near IR dyes.

May 7, 2021

Krista, Colin, Anna win departmental awards

Krista and Colin won the George A. Olah Award given to “outstanding senior students pursuing graduate work”. Anna won the Carl F. Prutton award given for scholarship in chemistry.

Congrats to all three of you!