Maren Podewitz
@podewitzlab.bsky.social
Chemist - exploring the world, now with a team.
Reposted by Maren Podewitz
🚨A new QM/MM MD workflow + ML analysis reveals reaction coordinates in supramolecular catalysts as sequences of motions.
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
October 20, 2025 at 11:43 AM
🚨A new QM/MM MD workflow + ML analysis reveals reaction coordinates in supramolecular catalysts as sequences of motions.
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
How to get accurate redox potentials? @michael11.bsky.social shows explicit solvent is key! #QBIC7
August 28, 2025 at 10:33 AM
How to get accurate redox potentials? @michael11.bsky.social shows explicit solvent is key! #QBIC7
🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊
August 28, 2025 at 8:59 AM
🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊
Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉
August 28, 2025 at 7:42 AM
Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉
Day 2 of QBIC at Erwin Schrödinger Center of @humboldtuni.bsky.social now speaking Ragnar Björnesson.
August 27, 2025 at 9:33 AM
Day 2 of QBIC at Erwin Schrödinger Center of @humboldtuni.bsky.social now speaking Ragnar Björnesson.
Reposted by Maren Podewitz
Day 2 of QBIC VII in Berlin took off: great science, poster session tonight.
QBIC 7 starting today. Looking forward to 4 days of science bridging theory and experiment. @humboldtuni.bsky.social #compchem @matthiasstein.bsky.social @verakrewald.bsky.social
August 27, 2025 at 7:06 AM
Day 2 of QBIC VII in Berlin took off: great science, poster session tonight.
Reposted by Maren Podewitz
Great to see many of our collaborators and friends from the ORCA community including Michael Römelt, Dimitrios Pantazis, @podewitzlab.bsky.social, @letigonzalez.bsky.social, @kulikgroup.bsky.social, and many more at the QBIC VII in Berlin, Germany!
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
August 27, 2025 at 8:46 AM
Great to see many of our collaborators and friends from the ORCA community including Michael Römelt, Dimitrios Pantazis, @podewitzlab.bsky.social, @letigonzalez.bsky.social, @kulikgroup.bsky.social, and many more at the QBIC VII in Berlin, Germany!
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
Strong opening by Wonwoo Nam #qbic7 @humboldtuni.bsky.social
August 26, 2025 at 11:22 AM
Strong opening by Wonwoo Nam #qbic7 @humboldtuni.bsky.social
QBIC 7 starting today. Looking forward to 4 days of science bridging theory and experiment. @humboldtuni.bsky.social #compchem @matthiasstein.bsky.social @verakrewald.bsky.social
August 26, 2025 at 11:20 AM
QBIC 7 starting today. Looking forward to 4 days of science bridging theory and experiment. @humboldtuni.bsky.social #compchem @matthiasstein.bsky.social @verakrewald.bsky.social
What happens in @chemistry-tuw.bsky.social and @universityofhawaii.bsky.social join forces?
You work on ice 🧊.
Check out our new publication on the UV-vis redshirt of carbonic acid in gas phase vs. bulk.
doi.org/10.1002/cphc...
You work on ice 🧊.
Check out our new publication on the UV-vis redshirt of carbonic acid in gas phase vs. bulk.
doi.org/10.1002/cphc...
doi.org
August 7, 2025 at 8:29 AM
What happens in @chemistry-tuw.bsky.social and @universityofhawaii.bsky.social join forces?
You work on ice 🧊.
Check out our new publication on the UV-vis redshirt of carbonic acid in gas phase vs. bulk.
doi.org/10.1002/cphc...
You work on ice 🧊.
Check out our new publication on the UV-vis redshirt of carbonic acid in gas phase vs. bulk.
doi.org/10.1002/cphc...
🔊How reliable, reproducible and reusable are your computational chemistry data?
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
Perspective article now online:
Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles by Maren Podewitz @podewitzlab.bsky.social
www.nature.com/articles/s44... ($)
#Chemsky
Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles by Maren Podewitz @podewitzlab.bsky.social
www.nature.com/articles/s44... ($)
#Chemsky
Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles - Nature Synthesis
The guidance of experimental studies with computational exploration of reaction mechanisms has become a key tool in chemistry. This Perspective highlights challenges and best practices for generating ...
www.nature.com
July 30, 2025 at 7:14 AM
🔊How reliable, reproducible and reusable are your computational chemistry data?
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
🔊 Call for contributed talks - QBIC VII
Join us in Berlin Aug 26 - 29, 2025 for the Quantum Bio-Inorganic Chemistry bringing together experts from theory and experiment. Submit your abstract by JULY 1st, 2025. pages.cms.hu-berlin.de/roemeltm/qbi...
Join us in Berlin Aug 26 - 29, 2025 for the Quantum Bio-Inorganic Chemistry bringing together experts from theory and experiment. Submit your abstract by JULY 1st, 2025. pages.cms.hu-berlin.de/roemeltm/qbi...
QBIC VII
pages.cms.hu-berlin.de
June 16, 2025 at 8:24 AM
🔊 Call for contributed talks - QBIC VII
Join us in Berlin Aug 26 - 29, 2025 for the Quantum Bio-Inorganic Chemistry bringing together experts from theory and experiment. Submit your abstract by JULY 1st, 2025. pages.cms.hu-berlin.de/roemeltm/qbi...
Join us in Berlin Aug 26 - 29, 2025 for the Quantum Bio-Inorganic Chemistry bringing together experts from theory and experiment. Submit your abstract by JULY 1st, 2025. pages.cms.hu-berlin.de/roemeltm/qbi...
Reposted by Maren Podewitz
An excellent PhD defense by David Hernandez today!
With a great panel of reviewers: Daniel Escudero from @leuvenup.bsky.social and @podewitzlab.bsky.social from @tuwien.at
Congratulations! 👏👏👏
@catalight.bsky.social
@fwf-at.bsky.social
@dfg.de
@univie.ac.at
With a great panel of reviewers: Daniel Escudero from @leuvenup.bsky.social and @podewitzlab.bsky.social from @tuwien.at
Congratulations! 👏👏👏
@catalight.bsky.social
@fwf-at.bsky.social
@dfg.de
@univie.ac.at
June 12, 2025 at 8:04 PM
An excellent PhD defense by David Hernandez today!
With a great panel of reviewers: Daniel Escudero from @leuvenup.bsky.social and @podewitzlab.bsky.social from @tuwien.at
Congratulations! 👏👏👏
@catalight.bsky.social
@fwf-at.bsky.social
@dfg.de
@univie.ac.at
With a great panel of reviewers: Daniel Escudero from @leuvenup.bsky.social and @podewitzlab.bsky.social from @tuwien.at
Congratulations! 👏👏👏
@catalight.bsky.social
@fwf-at.bsky.social
@dfg.de
@univie.ac.at
Reposted by Maren Podewitz
Almost done with the symposium 😭
One before last, but not least, @podewitzlab.bsky.social on predictive operando computational catalysis
One before last, but not least, @podewitzlab.bsky.social on predictive operando computational catalysis
March 26, 2025 at 6:07 PM
Almost done with the symposium 😭
One before last, but not least, @podewitzlab.bsky.social on predictive operando computational catalysis
One before last, but not least, @podewitzlab.bsky.social on predictive operando computational catalysis
Reposted by Maren Podewitz
It’s been a fantastic happy hour for our enhanced sampling symposium at #ACSSpring2025
March 26, 2025 at 5:24 PM
It’s been a fantastic happy hour for our enhanced sampling symposium at #ACSSpring2025
Amazing experimental work by Tommy Magauer & his team,where we used DFT to elucidate the mechanism. 💻⌨️🖱
Non-enzymatic methylcyclization of alkenes, from Thomas Magauer, Maren Podewitz @podewitzlab.bsky.social and their team:
www.nature.com/articles/s41...
#chemsky
www.nature.com/articles/s41...
#chemsky
Non-enzymatic methylcyclization of alkenes - Nature Chemistry
Bifunctional methyltransferase–cyclases both transfer a methyl group to alkenes and induce cyclization—a process called methylcyclization. Now a non-enzymatic silver(I)-mediated electrophilic methylcy...
www.nature.com
March 23, 2025 at 10:10 PM
Amazing experimental work by Tommy Magauer & his team,where we used DFT to elucidate the mechanism. 💻⌨️🖱
Starting strong on a Sunday morning at @acs.org San Diego.
Come to the symposium @giovannimpiccini.bsky.social and I organized at the ACS meeting. Phenomenal lineup:
@chhdellago.bsky.social @lynnkamerlin.bsky.social
@limmerlab.bsky.social
@chengbingqing.bsky.social
@grouptuckerman.bsky.social
@podewitzlab.bsky.social
@dhimanray.bsky.social and more!
@chhdellago.bsky.social @lynnkamerlin.bsky.social
@limmerlab.bsky.social
@chengbingqing.bsky.social
@grouptuckerman.bsky.social
@podewitzlab.bsky.social
@dhimanray.bsky.social and more!
March 23, 2025 at 10:03 PM
Starting strong on a Sunday morning at @acs.org San Diego.
Christmas party @chemistry-tuw.bsky.social with my colleagues and our Dean.
December 19, 2024 at 8:10 PM
Christmas party @chemistry-tuw.bsky.social with my colleagues and our Dean.
BSc and MSc career fair @chemistry-tuw.bsky.social an opportunity to meet new students but also connect with faculty @k-ehrmann.bsky.social @florian.gloecklhofer.eu and others
November 28, 2024 at 3:59 PM
BSc and MSc career fair @chemistry-tuw.bsky.social an opportunity to meet new students but also connect with faculty @k-ehrmann.bsky.social @florian.gloecklhofer.eu and others
Reposted by Maren Podewitz
We've all heard of paracetamol, but have you ever wondered about its synthesis mechanism using organoselenium chemistry? Or considered the use of sulfur as an alternative? Explore our new study for answers! chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1...
https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202302386
Wiley Online Library requires cookies for authentication and use of other site features; therefore, cookies must be enabled to browse the site. Detailed information on how Wiley uses cookies can be fo...
chemistry-europe.onlinelibrary.wiley.com
October 10, 2023 at 2:50 PM
We've all heard of paracetamol, but have you ever wondered about its synthesis mechanism using organoselenium chemistry? Or considered the use of sulfur as an alternative? Explore our new study for answers! chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1...
Ever wondered how to generate conformers in explicit solvent? Check out our python tool! pubs.acs.org/doi/10.1021/...
PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solve...
We introduce PyConSolv, a freely available Python package that automates the generation of conformers of metal- and nonmetal-containing complexes in explicit solvent, through classical molecular dynam...
pubs.acs.org
September 15, 2023 at 4:45 PM
Ever wondered how to generate conformers in explicit solvent? Check out our python tool! pubs.acs.org/doi/10.1021/...
Reposted by Maren Podewitz
Conference dinner of EuChemS InorgChem meeting
September 6, 2023 at 7:59 PM
Conference dinner of EuChemS InorgChem meeting