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).
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.
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!