KoenigGroup

Research group @UniHannover in #compchem.

[KoenigGroup @Koenig_Group]

What a perfect day to announce the publication of our new paper on Vibrational embedding theory!
#compchem #stc2023

Check it out:
https://t.co/bVfWku4kSj

[KoenigGroup @Koenig_Group]

25 The role of micro-solvation on computed emission spectra: The case of oxazines

27 Theoretical Molecular Assembly Kit for the Calculation of Refractive Indices of Metal-Organic Frameworks

37 Tailored vibrational structure theory for spectroscopic signatures

[KoenigGroup @Koenig_Group]

Check out our posters at #STC2023 :
@nnguyenthiminh (Nghia) No. 25
@mrnr_jansen (Marina) No. 27
@helmijanine (Janine) No. 37
#compchem

[KoenigGroup @Koenig_Group]

Congratulations to our group leader for receiving the Hellmann Prize at the #STC2023 !

[The Journal of Physical Chemistry @JPhysChem]

Several classes of embedding models are currently available, but few comparisons exist between them. In this paper, @erikdonhed and @Koenig_Group compare two popular methods based on either a classical embedding or a QM-QM embedding model.
https://t.co/R5xHLGGFNL

[Maren Podewitz @PodewitzLab]

Check out the latest issue of Chemical Modelling with contributions from @Koenig_Group @marquetand, us and many others.

[Royal Society of Chemistry Books @RoySocChemBooks]

Chemical Modelling: Vol 17 contains comprehensive and critical reviews, thus is a convenient reference to the current literature.

Edited by Bahmann and Tremblay, it is ideal for those interested in the applications and theory of chemical modelling.

https://t.co/1qbH639eeL

[KoenigGroup @Koenig_Group]

Have a look at our recently published book chapter on quantum-derived #embedding schemes for local excitations!
Many thanks to @mrnr_jansen, @nnguyenthiminh and @erikdonhed for your contributions.#compchem
Check it out in Chemical Modelling by @RoySocChem: https://t.co/fJCwgzGllU

[KoenigGroup @Koenig_Group]

@chjacob Vielen Dank für die Zusammenfassung!

[Erik Donovan Hedegård @erikdonhed]

Thanks to hard work by PhD students Marlisa and Joel, we just had two papers accepted - one one relativistic TDDFT in medicine #compchem
https://t.co/wu3KDJ3RG7

and one one the copper enzymes lytic polysaccharide monooxygenases #LPMO
https://t.co/bIswr42S65

[KoenigGroup @Koenig_Group]

Our PhD students enjoying their last coffee break at #ESQC2022 yesterday. Heading home now after two weeks of #QuantumChemistry and making a lot of new friends. Hope to see you all again soon! #ESQC #compchem

[Stefan Knecht @kinnhaenger]

Two openings (to be filled ASAP) for Junior Researcher and Researcher positions in my Quantum Chemistry team @ @AlgorithmiqLtd. 🚀 Join us for a ride of Quantum Chemistry on Quantum Computers. DM me if you are interested or know someone who could be.

[KoenigGroup @Koenig_Group]

Nice work @helmijanine :)

[The Journal of Physical Chemistry @JPhysChem]

Novel fragmentation-based decomposition scheme for electronic interaction energies by @Koenig_Group & @erikdonhed provides insight into the electronic interaction between an enzyme used in industrial biofuel production & its polysaccharide substrate.
https://t.co/grb0pcpPoS

[KoenigGroup @Koenig_Group]

@nnguyenthiminh 's recent work on a QM/QM hybrid scheme for vibronics has just been selected as @PCCP HOT article. Congrats Nghia! It is free to access. Find it here: https://t.co/ZRKpkMcKk0

[Nghia Nguyen @nnguyenthiminh]

I am very pleased to announce that our recent study on the prediction of vibronic spectra of #fluorescent #biomarkers is now published in @PCCP. Many thanks @Koenig_Group
Check it out at:
https://t.co/3e286JMfKK

[Lars Goerigk @lgoer_compchem]

Spread the word everywhere please: there's a new position in Theo/Comp Chem available for a Lecturer/Senior Lecturer position (T&R,tenure track, women only) @ChemistryUoM Note that a lecturer here is not the same as in the US. #compchem #ozchem https://t.co/HWBwJAzeTj

[KoenigGroup @Koenig_Group]

Congrats @helmijanine !

[Frank Oellien 🇪🇺🇩🇪🇺🇦 @FOellien]

#gcc2022gap CIC Master Thesis award (sponsored by @JCIM_JCTC @ACSPublications ) goes to Isabel Hellmers

[KoenigGroup @Koenig_Group]

@AIP_Publishing @UniHannover #compchem

[KoenigGroup @Koenig_Group]

Our latest paper has just been published!
We present a unified and flexible formulation for energy-based molecular fragmentation schemes:
@AIP_Publishing @UniHannover

https://t.co/L9WRzvU8fH

[Nghia Nguyen @nnguyenthiminh]

Happy to announce that our publication of Tau Protein Binding Modes in Alzheimer’s Disease for Cationic Luminescent Ligands is available.

Check it out at:
https://t.co/8Q8OmDyxLp