#compchem Good read: Quantum chemistry as a benchmark for near-term quantum computers dx.doi.org/10.1038/s41534…

When someone complains that the science is being over-simplified, all I hear is “The science is too accessible. Now everyone, not just the elite few, will understand it”. If we truely believe that science is for everyone we should have no issue making it accessible to everyone.

#B3LYP may be popular but it's not accurate enough for benchmarking - here we update a set of enzyme active site models with dispersion-corrected geometries and show how to calculate reference data for systems up to ~120 atoms. #RSCPoster #RSCPhys #OzChem #compchem

Working on excited states👀? Thrilled to introduce the new double-hybrid density-fuctionals optimised for excited states already available in the ORCA code. More details pubs.acs.org/doi/10.1021/ac… #RSCPoster #RSCPhys #DFT #Chemistry #ScienceTwit #ExcitedStates

Isolation of alkali metal cations from aqueous solution is challenging. Here we present an analysis of the stability and cooperativity of self-assembled clam-shaped capsules that offer a promising route towards achieving this. #RSCPoster #RSCInorg #RSCMat #RSCPhys #OzChem

Met online with four of my grad students yesterday and we talked about strategies for working from home. This all feels surreal, but in case this advice is helpful to anyone else, here it is:

Glad to be back Lars!

I'm starting to get used to our virtual Wednesday-morning coffee breaks. Dale Lonsdale Amy Hancock Dr Domi Wappett Dr Nisha Mehta @NajibiAsim Dr Marcos Casanova-Páez

Don't forget - we're hosting a Mamma Mia movie night tomorrow night as our first digital event while the university is closed. All you need is a Netflix account! Sign up for the event here: surveymonkey.com/r/XDXX6N2

It's only a hybrid if it's from the "Bétroislippe" region of France. Otherwise it's just a sparkling GGA.

Check out Madeleine H’s portfolio! madeleinelh.com Madeleine’s graphic design produced an effective and eye-catching display of #scicomm that significantly contributed to a prize-winning poster presentation at the first conference I attended in my field #WomenInSTEM

In yesterday's virtual group catch-up, I thought it would be good to explain the confusing field of B97-based functionals with all their different variants and parametrisations. Amy Hancock summarised it on our group's Slack and I must say it was indeed a bit like that #compchem

normalize 👏 not 👏 feeling 👏 emotionally 👏 threatened 👏 by 👏 the 👏 existence 👏 of 👏 higher 👏 mathematics.

Gender gap in #chemistry journals hasn’t improved in 15 years. % of female first & corresponding authors of papers have not increased according to an analysis of studies published in 15 leading chemistry journals since 2005 #WomenInScience #GenderEquity cendigitalmagazine.acs.org/2020/08/23/gen…

Hi there LatinXChem #LatinXChem, let me present you my work titled "Long-range corrected double-hybrid density functional optimised for excited states" #LatinXChemTheo #THEO007 #compchem doi.org/10.1063/5.0018…

Join Carol Hua, Ann Roberts and Marcy Robertson from Chemistry, Physics and Maths & Stats, joined by Catriona Vi Nguyễn-Robertson, as they explain why fundamental research is our foundation of knowledge in our final Dean’s Lecture. Nov 18, 5:30pm. Register now.➡️go.unimelb.edu.au/f8zj

“Any sufficiently advanced technology is indistinguishable from magic.” ― Arthur C. Clarke

Our newest group pic. Celebrating thesis submission of three students and saying goodbye to four. Sadly, we couldn't do this in person as originally planned. All the best, Dr Nisha Mehta Dr Marcos Casanova-Páez Asim and Josh.

What do these excimer model systems and I have in common? We're both excited for my first paper with Lars Goerigk! Check out the open-access article as part of the RSC Advances' Emerging Investigators Series here: pubs.rsc.org/en/content/art…