Beware bad benchmarking! My latest work with @lgoer_compchem shows how the quality of the reference values and size of the active-site models can seriously affect the outcomes when benchmarking enzymatically catalysed reactions #compchem@TheorChemAcc
https://t.co/VaywvUU6sI
The RACI is deeply concerned about the proposed cuts to teaching and technical staff positions in Chemistry at @UniMelb. Read the full statement from RACI President, Prof Steven Bottle, in response to the article in The Age, 3 April 2021. https://t.co/NmuxmtJhAJ
#ozchem
Keen to get involved with CPS and connect with your fellow @ChemistryUoM postgrads? Join the committee for 2021! We're holding our Annual General Meeting on Monday 22nd March at 1pm (we've already emailed out the Zoom details 😀)
Broke my holiday rule to share this wonderful @PCCP front cover of @TwoThirdsDale's paper on the one-electron self-interaction error in #DFT. Thank you so much to @nibelvng for designing it. #compchem The article can be found here:
https://t.co/uTNho2d7W1
So excited to have my first paper accepted this morning! Thank you so much to @lgoer_compchem for your help and guidance. Words, and the Twitter character limit, can't properly express my gratitude.
https://t.co/fz5F3GmO0N
#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
Remember when students went on climate strike because they wanted a safe future &ScoMo told them they should be in school?
Well,over 600 schools in NSW are closed today due to catastrophic bushfires made worse by climate change & inaction from Government. What say you now ScoMo?