Markus Bursch

Computational and Inorganic Chemist

[Markus Bursch @BurschMarkus]

Looking for an efficient method to optimize large transition metal and lanthanoid complexes? Give the GFNn-xTB and GFN-FF methods a try.

https://t.co/7tRzOjZJeq

#gfnxtb #gfnff #grimmelab

[Markus Bursch @BurschMarkus]

@dermewes @GrimmeLab Special props to Christoph Plett and Marcel Stahn who developed this fantastic method!

[Markus Bursch @BurschMarkus]

@StawskiWojtek @GrimmeLab Thank you for creating such fantastic molecules! We really enjoyed testing our ONIOM implementation on this amazing system.

[Jan Mewes @dermewes]

Great news from Angewandte: It seems that our #bestpracticedft articles makes an impression in #compchem and beyond. I'm looking forward to reading all those nice articles citing ours :)

[Markus Bursch @BurschMarkus]

@JGBrandenburg @jay_koopman @GrimmeLab Congratulations @jay_koopman , you did a great job on this challenging topic! I'll miss the good talks at the institute.

[Bunescu Lab @ala_bunescu]

We have ERC-funded PhD and Post-Doc positions to work on non-directed C-H functionalization @UniBonn. For details, see: https://t.co/g8PS6FYW1Z

[Markus Bursch @BurschMarkus]

We optimized the r²SCAN-3c DFT composite method for use with Slater-type orbital basis sets in the Amsterdam Modeling Suite. Hopefully, it will be available in the next release! Check out the results at

https://t.co/x7iUhoZHn4

#grimmelab #r2scan3c #compchem #ams

[Jan Mewes @dermewes]

Check out this recent preprint "Best-Practice DFT Protocols for Molecular #compchem" in which Markus Bursch, Andreas Hansen, Stefan Grimme, and I attempt to provide some general #DFT guidance for non-expert users based on decades of collective experience: https://t.co/No526tqe2R

[Goethe-Universität @goetheuni]

Zwei neue Stoffklassen im Bereich der #Nanomaterialien haben #Chemiker der Goethe-Universität entwickelt und zusammen mit ihren Kooperationspartnern an der @UniBonn untersucht https://t.co/dEWNHgGXj4

[Markus Bursch @BurschMarkus]

Congratulations to my colleague Lukas Kunze for being awarded a poster prize at the 57th Symposium on Theoretical Chemistry for his poster on predicting singlet-triplet gaps of TADF emitters within chemical accuracy by mean-field calculations!

#STChem2021

[J. Am. Chem. Soc. @J_A_C_S]

[Cl@Si20H20]−: Parent Siladodecahedrane with Endohedral Chloride Ion https://t.co/nYNBwzsqZN Monodisperse silicon analogs of fullerenes and diamondoids are scarce. The study reports the synthesis of the parent siladodecahedrane, which represents the largest Platonic solid.

[Markus Bursch @BurschMarkus]

Our work got highlighted at ChemistryWorld and ChemistryViews. Check out the synthesis of this great molecule. #siliconchemistry #siladodecahedrane

https://t.co/AfgUMqiM3h

https://t.co/HtbVzSwMM4

[Markus Bursch @BurschMarkus]

Check out our paper on the synthesis and computational investigation of the parent siladodecahedrane [Cl@Si20H20]-. Another beautiful gem of silicon chemistry.

Many thanks to the Wagner lab in Frankfurt for another great collaboration.

https://t.co/G4b3I6nWi0

[Markus Bursch @BurschMarkus]

You want to predict 29Si NMR chemical shifts using DFT but do not know which functional will do the job?

Check out our recent benchmark study regarding this topic:

#dft #nmr #29sinmr #29si

https://t.co/n0tcqROkpN

[Gerit Brandenburg @JGBrandenburg]

#compchem in Germany 🚀
With contributions, stories, gossip from @TimStauch @sehoefener @BurschMarkus @LydiaSchneider @lgoer_compchem @RalfTonner @chjacob @DynamicsCondMat @ThomasHeine14 @marquetand