Dr Domi Wappett

Computational biochemistry postdoc at @uofmemphis / PhD from @unimelb 🇦🇺🏳️‍🌈 she/her

[Dr Domi Wappett @dawappett]

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.

[DeYonkerLab @de_lab]

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!
https://t.co/ZiC6osTfgI

[DeYonkerLab @de_lab]

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!
https://t.co/VD8S1dYt3N

[Lars Goerigk @lgoer_compchem]

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 https://t.co/azPkrNDmmd

[Lars Goerigk @lgoer_compchem]

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: https://t.co/hnUCHLxBFV

[Prof. Amir Karton @Lab_initio]

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

👉 https://t.co/Byqwa6tVdZ

#CompChem #ChemEd #AcademicTwitter

[The Journal of Immaterial Science @JImmatSci]

Toward Slower, Less Accurate, More Expensive, and Worse Density Functional Theory: A Natural-Stupidity-Assisted Method for Quantum Simulation

PDF: https://t.co/73rpplzBvI

[Jett Janetzki @jjanet97]

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. 💎🧲⚗️

https://t.co/Eto74Rcsa1

[Dr Domi Wappett @dawappett]

@ariel_cjones Congrats Ariel, great poster!

[Lars Goerigk @lgoer_compchem]

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.

[Lars Goerigk @lgoer_compchem]

(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

[DeYonkerLab @de_lab]

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.
https://t.co/veVZcy7yuG

[Dr Domi Wappett @dawappett]

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

[DeYonkerLab @de_lab]

heck yeah! Submitted the first paper with postdoc @dawappett. We've been working together for less than 6 months! I wish the lab was bigger rn, but I guess we're doing quality over quantity. TJ's impactful but long-delayed 1st first author manuscript is right behind this one!

[Dr Domi Wappett @dawappett]

@jjanet97 @ColetteBoskovic @GemGransbury @mjgians Congrats Jett!

[Peter Gao @PlanetaryGao]

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

[FACCTs @faccts_orca]

ORCA6 is finally released! 🥳 Important links:

* academics can download it directly from: https://t.co/QpAMI8SLOF
commercial entities please contact [email protected]

* we have a new on-line manual: https://t.co/zpOK8jKWye

* and updated tutorials: https://t.co/q0cvncctnv

[DeYonkerLab @de_lab]

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.

[Dr Domi Wappett @dawappett]

@mjgians Yay congrats Dom!

[Lars Goerigk @lgoer_compchem]

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

[DeYonkerLab @de_lab]

@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!

[Lars Goerigk @lgoer_compchem]

In case someone needs an introduction into comprehensive ground-state benchmarking with DFT: https://t.co/iM4lzNlnF7 #compchem #ozchem