New paper in JPCA

Congratulations to Asim and Marcos for publishing their paper on range-separated double hybrids analysed for ground-state thermochemistry, kinetics and noncovalent interactions. The paper also presents DFT-D3 and DFT-D4 damping parameters for various functionals. The article was published in The Journal of Physical Chemistry A and can be found here.

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.

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