Lukas Wittmann @lukaswittmann.bsky.social · 19/11/2025Great to see such positive feedback to our work! 010
Reposted by Lukas WittmannWell-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 05/11/2025What 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 WittmannChemical 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 · 15/10/2025www.youtube.com/watch?v=ItzH...youtube.comNoa wie schön ... KokainYouTube video by Josie_ihml 010
Lukas Wittmann @lukaswittmann.bsky.social · 15/10/2025Curious 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/dRsm2jdzlnkd.inQuantum chemical calculations for predicting the partitioning of drug molecules in the environmentRegional 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... 120
Lukas Wittmann @lukaswittmann.bsky.social · 01/09/2025GDCh 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 #quantumchemistrydoi.orgNotizen aus der ForschungClick on the article title to read more. 051
Reposted by Lukas WittmannCole Group @colegroupncl.bsky.social · 01/07/2025Big 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 🧵arxiv.orgComputing hydration free energies of small molecules with first principles accuracyFree 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... 1106
Reposted by Lukas WittmannJan @dermewes.bsky.social · 19/06/2025For anyone who missed it: Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities. #compchem 192
Lukas Wittmann @lukaswittmann.bsky.social · 17/06/2025Thank you, I am happy to hear! Let me know about your findings! I am always on the lookout for new difficult cases. 000
Lukas Wittmann @lukaswittmann.bsky.social · 05/06/2025Are 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 Wittmannorca-qc-official.bsky.social @orca-qc-official.bsky.social · 05/06/2025The 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 · 24/04/2025We’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.orgAnalytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static RadiiDerivation 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