Lukas Wittmann

🔥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

YouTube video by Josie_ihml Noa wie schön ... Kokain

www.youtube.com/watch?v=ItzH...

Quantum chemical calculations for predicting the partitioning of drug molecules in the environment Regional and temporal trends in legal and illicit drug use can be tracked through monitoring of municipal wastewater, ambient air, indoor air, and house dust. To assess the analytical result for the s...

Curious how quantum chemistry can help predict how current legal and illicit drugs distribute between air, water, and organic matter, and how climate can influence this? 💊🌡️

Check out our paper here: lnkd.in/dRsm2jdz

Notizen aus der Forschung Click on the article title to read more.

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

Computing hydration free energies of small molecules with first principles accuracy Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. The free ene...

Big update to @jhmchem.bsky.social's preprint on "Computing solvation free energies of small molecules with first principles accuracy" now available on arXiv: arxiv.org/abs/2405.181... #compchem 🧵

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

Thank you, I am happy to hear!
Let me know about your findings! I am always on the lookout for new difficult cases.

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.

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

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...

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...