Visit our team (Jeroen Koopman, Anneke Dittmer, Joel Brenner, Severin Polonius) at the analytica in Munich to learn more about our latest software solutions. Weโre looking forward to connecting and exchanging with you.
Hall A3,
Booth 503-1
#FACCTs #analytica2026 #CompChem #QuantumChem #Workflows #Automation #AI #AnalyticChem #ORCA #WEASEL #TOUCAN
Thorsten Gressling will give a presentation on the combination of #ParamusAI and #ORCA for "๐๐ถ๐ต๐ฐ๐ฎ๐ข๐ต๐ฆ๐ฅ ๐๐ฆ๐ข๐ค๐ต๐ช๐ฐ๐ฏ ๐๐ฆ๐ค๐ฉ๐ข๐ฏ๐ช๐ด๐ฎ ๐๐ช๐ด๐ค๐ฐ๐ท๐ฆ๐ณ๐บ ๐ธ๐ช๐ต๐ฉ ๐๐๐๐ ๐ข๐ฏ๐ฅ ๐๐ ๐๐จ๐ฆ๐ฏ๐ต๐ด" at the ACS Spring in Atlanta.
Check out NEB-TS in our tutorial: https://www.faccts.de/docs/orca/6.1/tutorials/react/nebts.html
#WEASEL helps our industry partners solve real world challenges efficiently using quantum chemistry, bridging the gap between computation and experiment.
Check out this paper, where Michael Edmund Beck, Silke Wagner, and colleagues from Bayer Crop Science investigate the isomerization potential of plant protection products on leaf surfaces.
https://doi.org/10.1021/acsagscitech.5c00699
#CompChem #QuantumChem #Agrochemistry #PlantProtection #Workflows #ORCAqc
On March 24, Analytica 2026 kicks off in Munich โ and weโre excited to be part of it.
Experience our product portfolio live, including #WEASEL, #ORCA, and more. Connect with our team and discover how our solutions support cutting-edge analytical workflows and elevate your processes to a new level of efficiency.
We look forward to seeing you there.
#FACCTs #CompChem #QuantumChem #Workflows #AnalyticalChem #analytica
With our latest #WEASEL release, it is time to introduce another workflow: the fully automated calculation of rotational barriers for arbitrary molecules, enabling the reliable identification and classification of #atropisomers.
Learn more about WEASEL and its workflows at https://www.faccts.de/weasel/
We are proud to be part of the Quantum Integrated Chemistry #QUICHE project, funded by ZIM and Innovate UK. Teaming up with Quantum Motion and Riverlane we strive to enable quantum-ready calculations within #ORCA
Learn more about QUICHE at https://www.faccts.de/quiche-project/
Check out the new Jupyter notebook on the calculation of redox potentials with #ORCA and our ORCA Python Interface (#OPI) by our Computational Scientist Hagen Neugebauer:
https://www.faccts.de/docs/opi/nightly/docs/contents/notebooks/redox.html
OPI Docs: https://www.faccts.de/docs/opi/docs/
OPI on GitHub: https://github.com/faccts/opi
#ORCAqc #OPI #ORCAPI #CompChem #QuantumChem #Python #FACCTs #ChemSky
Weโre excited to sponsor this yearโs #CCSC2026, taking place March 10โ13 in Munich, Germany!
Meet us in Munich and learn more about the latest #ORCA (FACCTs & Max-Planck-Institut fรผr Kohlenforschung) features and our ORCA Python Interface (#OPI).
Weโre looking forward to seeing you there!
CCSC: https://ccsc2026.github.io/
ORCA: https://www.faccts.de/orca/
OPI: https://github.com/faccts/opi
#FACCTs #ORCAqc #CompChem #QuantumChem #OPI #ORCAPI #MachineLearning #MPIKOFO
#CASSCF and (TD-)DFT are well-established components of #ORCA's method portfolio. Check out the new paper by Krewald et al., who use both for tuning the photoreactivity of Fe(III)-azido complexes.
https://doi.org/10.1002/cptc.202500298
CASSCF in ORCA: https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/CASSCF.html#sec-modelchemistries-casscf
Fukui functions provide an effective way to estimate molecular reactivity and pinpoint reactive sites. With #WEASEL, you can visualize these functions and compute all associated indices easily using just one command!
Learn more about WEASEL and its workflows at www.faccts.de/weasel
#FACCTs #CompChem #QuantumChem #Fukui #Reactivity #WorkflowAutomation
FACCTs