An era ended. Yesterday we celebrated Dr Domi Wappett's PhD and farewelled her. You'll be missed, Domi. All the best for your new adventures in Memphis with DeYonkerLab

Our newest graduate Dr Domi Wappett used to be the group's meme designer and to honour her contributions I might occasionally post one of her hilarious memes. I hope she'll generate more in the future. enjoy and have a laugh.

Very proud of the massive amount of computational and experimental work that Zahra Zahir put into this manuscript. Just Accepted in Chemical Science joint work with Prof Colette Boskovic Jett Janetzki Moya and Robert Gable #ozchem pubs.rsc.org/en/Content/Art…

This weekend Dr Domi Wappett will fly to the US to start her postdoc in DeYonkerLab. Let’s celebrate her by showing one of her famous memes. This one decorates the entrance to our centre. All the best, Domi.

Dr. Dr Domi Wappett arrived to tour the lab and campus and plan some science. Dr. Agbaglo successfully defended his dissertation and became the second PhD from my research group. A huge happy day!!!

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

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

Congratulations , Amy Hancock, on delivering an excellent PhD completion seminar.

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.

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

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

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

In other news, my first paper with the brilliant Dr Domi Wappett 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…

(1/4). Congratulations, Dale Lonsdale, 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

Goerigk Group end of year celebrations + celebrating Dale Lonsdale's PhD...with special guest Dr Domi Wappett who had arrived from the US earlier that day for her graduation tomorrow.

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…

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…

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

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…

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 Jones #compchem #ozchem sciencedirect.com/science/articl…