Largest QM study on chalcogen interactions

Congratulations to Nisha for publishing the most comprehensive QM study of chalcogen interactions. Her new CHAL336 benchmark set covers a wide range of different interactions involving chalcogen that interacts noncovalently with Lewis bases through its σ or π hole.  Wavefunction theory at the complete basis set limit (which has been rarely done for chalcogen interactions in previous papers), dispersion-corrected DFT and density-corrected DFT are investigated. The paper provides insight to DFT users that work on chalcogen interactions but also to DFT developers that aim to find new density functionals that are less prone to produce density-driven errors. The article has been published in the Journal of Chemical Theory and Computation and can be accessed here. It is a result of collaborative work with our experimental colleagues from the White group (Prof. Jonathan White and Thomas Fellowes) who advised on how to best make our examples representative for currently conducted experimental work in this area, which further increases the relevance of our studies for experimentalists that like to support their work with computational data.

New collaborative paper

Dr Lars Goerigk has provided computational insights for a collaboration with colleagues from the School of Chemistry and the ARC Centre of Excellence in Exciton Science led by the Ghiggino group. The work entitled “The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers” has recently been published in Physical Chemistry Chemical Physics: https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00541c#!divAbstract

Poster award for Zahra

Congratulations to Zahra (co-supervised with A/Prof. Colette Boskovic) for winning a poster award at the Asian Conference on Molecular Magnetism where she presented results of some of her exciting joint experimental-computational work.

Nisha Mehta interviewed by Unacademy

On 28 February, Nisha Mehta gave a live interview with Unacademy, one of India’s largest online learning platforms.
Nisha talked about her journey on becoming a scientist before she answered student questions about her time here at the School of Chemistry.

New article on time-dependent double hybrids

Congratulations to Marcos on our first new publication in 2021. In a letter to the editor we correct an inadvertently given, incomplete account of previous developments and insights in the field of time‐dependent double‐hybrid density functionals given in a paper from 2020, and disprove the therein made claim that global double hybrids are able to describe charge‐transfer excitations. Instead, we show that the time-dependent range-separated double hybrids developed by Marcos in 2019 should be used to treat charge-transfer excitations more accurately. Our letter to the editor was published in the Journal of Computational Chemistry and can be found here.

Number of posts found: 154