Maren Podewitz
@podewitzlab.bsky.social
📤 1186
📥 384
📝 24
Chemist - exploring the world, now with a team.
reposted by
Maren Podewitz
Digital Discovery
26 days ago
🚨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...
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How to get accurate redox potentials?
@michael11.bsky.social
shows explicit solvent is key!
#QBIC7
3 months ago
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🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊
3 months ago
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Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉
3 months ago
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Day 2 of QBIC at Erwin Schrödinger Center of
@humboldtuni.bsky.social
now speaking Ragnar Björnesson.
3 months ago
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reposted by
Maren Podewitz
Matthias Stein
3 months ago
Day 2 of QBIC VII in Berlin took off: great science, poster session tonight.
add a skeleton here at some point
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reposted by
Maren Podewitz
FACCTs
3 months ago
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
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Strong opening by Wonwoo Nam
#qbic7
@humboldtuni.bsky.social
3 months ago
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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
3 months ago
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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...
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https://doi.org/10.1002/cphc.202500282
3 months ago
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🔊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
add a skeleton here at some point
4 months ago
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🔊 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...
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QBIC VII
https://pages.cms.hu-berlin.de/roemeltm/qbic_vii/#speakers
5 months ago
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reposted by
Maren Podewitz
Leticia González
5 months ago
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
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reposted by
Maren Podewitz
Barak Hirshberg
8 months ago
Almost done with the symposium 😭 One before last, but not least,
@podewitzlab.bsky.social
on predictive operando computational catalysis
add a skeleton here at some point
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reposted by
Maren Podewitz
GiovanniMaria Piccini
8 months ago
It’s been a fantastic happy hour for our enhanced sampling symposium at
#ACSSpring2025
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Amazing experimental work by Tommy Magauer & his team,where we used DFT to elucidate the mechanism. 💻⌨️🖱
add a skeleton here at some point
8 months ago
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Starting strong on a Sunday morning at
@acs.org
San Diego.
add a skeleton here at some point
8 months ago
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Christmas party
@chemistry-tuw.bsky.social
with my colleagues and our Dean.
11 months ago
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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
12 months ago
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reposted by
Maren Podewitz
American Chemical Society
12 months ago
Hi
#ChemSky
! 👋 We see you! Please give us a moment to get settled here.
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reposted by
Maren Podewitz
Boris Maryasin
about 2 years ago
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...
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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...
https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202302386
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Ever wondered how to generate conformers in explicit solvent? Check out our python tool!
pubs.acs.org/doi/10.1021/...
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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...
https://pubs.acs.org/doi/10.1021/acs.jcim.3c00798
about 2 years ago
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reposted by
Maren Podewitz
Marcel Swart 🟥
about 2 years ago
Conference dinner of EuChemS InorgChem meeting
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