Their goal: "Investigating how #enzymes utilize electric fields to control chemical reactions rapidly, selectively, and under mild conditions"
Fingers crossed for @notherchemist.bsky.social, Ashwin Chari, Anna Krawczuk, Arwen Pearson & @mgimferrer.bsky.social and their NEXT– #QuantumBiology project!

NCI orbital decomposition and critical comparison to local correlation schemes In this study, we introduce novel orbital decomposition approaches for analyzing non-covalent interactions (NCIs) and dispersion interaction densities (DID), termed o-NCI and o-DID, respectively. Orbi...

Our work on (local) orbital decomposition of NCI and dispersion interaction densities (o-NCI and o-DID, respectively) has been published in @pccp.rsc.org! #chemsky
pubs.rsc.org/en/content/a...
Thank you everyone who contributed, most importantly
Xaiza and Maxime!🥳

Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT In this work we explore the use of multicomponent methods for the computational simulation of anharmonic OH vibrational shifts. Multicomponent methodologies have become popular over the last years, bu...

Our last work with the Göttingen team is online in @chemicalscience.rsc.org! We explored the use of NEO-DFT for the computational simulation of anharmonic OH vibrational shifts, achieving surprisingly nice results at rather low computational cost 🥳

@hasecke.bsky.social

pubs.rsc.org/en/content/a...

APOST-3D: Chemical concepts from wavefunction analysis Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical c

New platform, new life!

But from the old one (and to prepare for new avenues soon)... Chemical bonding characterization using APOST-3D: Official release of the code in JCP, and runs in parallel!🥳🥳

pubs.aip.org/aip/jcp/arti...