iiinova — where your digital self keeps evolving

Reposted by Lukas Wittmann

Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 05/11/2025

What a great paper from Stefan Grimme's group describing a new and improved database of solvation free energies and partition coefficients. And, so nice to see SMD still holding its own, lo these 16 years later... 😄 #ChemSky #CompChem pubs.rsc.org/en/content/a...

pubs.rsc.org

2113

Reposted by Lukas Wittmann

Chemical Science @chemicalscience.rsc.org · 06/11/2025

🔥New and HOT in Chemical Science! "A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles" by Stefan Grimme et al. from the Mulliken Center for Theoretical Chemistry. Read it for free here: doi.org/10.1039/D5SC... #compchemsky

093

Lukas Wittmann @lukaswittmann.bsky.social · 01/09/2025

GDCh wrote a section about our work! Solvent and system specific radii for CPCM with consistent analytic gradients. Check out the GDCh article (doi.org/10.1002/nadc...) or our work (doi.org/10.1002/jcc....)! #compchem #quantumchemistry

doi.org

Notizen aus der Forschung

Click on the article title to read more.

051

Reposted by Lukas Wittmann

Jan @dermewes.bsky.social · 19/06/2025

For anyone who missed it: Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities. #compchem

192

Lukas Wittmann @lukaswittmann.bsky.social · 05/06/2025

Are you curious about what's new in ORCA? Catch my talk on the newest solvation features—including DRACO—at the ORCA 6.1 Release Event.

110

Reposted by Lukas Wittmann

orca-qc-official.bsky.social @orca-qc-official.bsky.social · 05/06/2025

The ORCA 6.1 release event is coming! here is the schedule - we will walk you through the features and you can discuss with the developers in real time. Looking forward to it! #compchem #orca #FACCTs

0215

Lukas Wittmann @lukaswittmann.bsky.social · 24/04/2025

We’ve derived and implemented analytical SCF energy gradients for the conductor-like polarizable continuum model with non-static radii. Another fruitful collaboration with @faccts.de! 🔗 doi.org/10.1002/jcc.... Who knows what kind of models could be developed with non-static radii...

doi.org

Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii

Derivation and implementation of the analytical gradients for the iSwiG CPCM model with general coordinate-dependent radii. This is done using van der Waals cavities in combination with the DRACO sch...

0103