Lukas Wittmann
@lukaswittmann.bsky.social
I'm Lukas, a passionate theoretical scientist who finds joy in developing theories and algorithms that try to capture the complex physical nature of chemistry.
Reposted by Lukas Wittmann
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/en/content/a...
pubs.rsc.org
November 5, 2025 at 1:38 PM
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/en/content/a...
Reposted by 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
"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
November 6, 2025 at 2:24 PM
🔥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
"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
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
Check out our paper here: lnkd.in/dRsm2jdz
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...
lnkd.in
October 15, 2025 at 8:31 AM
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
Check out our paper here: lnkd.in/dRsm2jdz
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
Check out the GDCh article (doi.org/10.1002/nadc...) or our work (doi.org/10.1002/jcc....)!
#compchem #quantumchemistry
Notizen aus der Forschung
Click on the article title to read more.
doi.org
September 1, 2025 at 8:19 AM
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
Check out the GDCh article (doi.org/10.1002/nadc...) or our work (doi.org/10.1002/jcc....)!
#compchem #quantumchemistry
Reposted by Lukas Wittmann
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 🧵
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...
arxiv.org
July 1, 2025 at 10:51 AM
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 🧵
Reposted by Lukas Wittmann
For anyone who missed it:
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
www.youtube.com
June 19, 2025 at 5:29 AM
For anyone who missed it:
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
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.
Catch my talk on the newest solvation features—including DRACO—at the ORCA 6.1 Release Event.
June 5, 2025 at 6:37 PM
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.
Catch my talk on the newest solvation features—including DRACO—at the ORCA 6.1 Release Event.
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...
Another fruitful collaboration with @faccts.de!
🔗 doi.org/10.1002/jcc....
Who knows what kind of models could be developed with non-static radii...
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...
doi.org
April 24, 2025 at 2:47 PM
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...
Another fruitful collaboration with @faccts.de!
🔗 doi.org/10.1002/jcc....
Who knows what kind of models could be developed with non-static radii...