Dr Domi Wappett

Now that my visa has been approved it’s time to announce that I’ll be starting a postdoc in April with @de_lab at the University of Memphis! Really excited to shift focus and start applying what I’ve learnt from my benchmarking with @lgoer_compchem in some proper enzyme modeling.

Stoked to share the pre-print for our walkthrough and review of applications with RINRUS (residue interaction network residue selector) the Python package my group has been working on for ~10 years to standardize and automate QM-cluster model construction! chemrxiv.org/doi/full/10.26…

The group shows RINRUS-generated QM-cluster models can match QM/MM results for a proton transfer in [Ni,Fe]-hydrogenase. The models are reproducible and they don't need to be 600-1000 atoms large! doi.org/10.1002/jcc.70…

Rare gas excimers and exciplexes are quite tricky for TD-DFT methods. Read more in the upcoming Polyhedron special issue to celebrate the centenary of John Pople's birth. Congratulations to everyone involved incl. @ariel_cjones #compchem #ozchem sciencedirect.com/science/articl…

A solution to the TD-DFT overestimation problem for electronic excitation energies in BODIPYs (incl. predictions and exp. verification). Our new paper is out now: pubs.rsc.org/en/content/art…

Need to quickly view XYZ coordinates without opening heavy software? Here's a simple online tool: just paste your xyz coordinates and see the 3D molecule A perfect resource for students, educators, and chemists 👉 labinitio.org/xyzview/ #CompChem #ChemEd #AcademicTwitter

Toward Slower, Less Accurate, More Expensive, and Worse Density Functional Theory: A Natural-Stupidity-Assisted Method for Quantum Simulation PDF: jabde.com/wp-content/upl…

Excited to share another paper from my PhD - out in Chemical Science! We report the first example of thermally- and light-induced valence tautomerism in an iron complex that occurs with a spin-state change. 💎🧲⚗️ pubs.rsc.org/en/content/art…

@ariel_cjones Congrats Ariel, great poster!

Yesterday I got to present my research at the lovely Burlington House @RoySocChem in London for their Faraday community poster symposium. A fascinating day!

Goerigk Group end of year celebrations + celebrating @TwoThirdsDale's PhD...with special guest @dawappett who had arrived from the US earlier that day for her graduation tomorrow.

(1/4). Congratulations, @TwoThirdsDale, on successfully completing all the requirements for the PhD for your thesis entitled: "The one-electron self-interaction error in density functional theory: investigations toward an empirical correction" #compchem more on his work see below

In other news, my first paper with the brilliant @dawappett is in press and available online. A review in Annual Reports in Computational Chemistry on how RINRUS trims protein structures, and some of the great case studies we've done so far. authors.elsevier.com/a/1k2s05bwm8zG…

very exciting to get a publication submitted so quickly in my first postdoc! keep your eyes peeled for our upcoming chapter in this year’s Annual Reports in Computational Chemistry

@jjanet97 @ColetteBoskovic @GemGransbury @mjgians Congrats Jett!

Happy to share another paper from my PhD, and my 1st as corresponding author! We have studied the electronic structure of a bis(dioxolene) ligand in three oxidation states Thanks to @ColetteBoskovic, @GemGransbury, @mjgians, A Starikova & R Gable 🧲🧪🦑 …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/ej…

whenever I have to send one of my python scripts to someone else

ORCA6 is finally released! 🥳 Important links: * academics can download it directly from: orcaforum.kofo.mpg.de commercial entities please contact info@faccts.de * we have a new on-line manual: faccts.de/docs/orca/6.0/… * and updated tutorials: faccts.de/docs/orca/6.0/…

We had our goodbye dinner with Atsu on Monday night. Excited about the good things he'll be working on with Ben Janesko at TCU! Ok, Michigan vacation time for me and the fam.

@mjgians Yay congrats Dom!

Congratulations Dom on an amazing Honours project and the first completion seminar for the Giansiracusa research group!

Congratulations , @amychancock, on delivering an excellent PhD completion seminar.

@memphis_chem represented at the 52nd Southeastern Theoretical Chemistry Association (SETCA) meeting at Virginia Tech last week. @dawappett, Brinton Eldridge (2nd year grad in Yongmei Wang's lab), and TJ all won poster awards! Amazing!

In case someone needs an introduction into comprehensive ground-state benchmarking with DFT: dx.doi.org/10.1016/B978-0… #compchem #ozchem