Katja Sophia (@katjayael29) profile picture

Katja Sophia

@katjayael29

Views are my own.

 Zürich, Schweiz
Joined December 2013
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  • Followers161
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Katja Sophia retweeted
CORENET (@CORENET_EU) profile picture
CORENET@CORENET_EU10 Sep 2024
🌟Exciting news! #CORENET featured in the renowned magazine @HorizonMagEU with other groundbreaking projects as @CLASSY_H2020 for the work in #SustainableChemistry!🌍 🧬Discover more #CORENETnews and read the full article👉projects.research-and-innova… #HorizonEU #ResearchInnovation
Image from CORENET (@CORENET_EU)
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Our latest work on multireference coupled cluster methods has been published in JCTC! We’re excited to have come very close to achieving our goal of developing a method that matches the cost and accuracy of CCSD(T). pubs.acs.org/doi/10.1021/acs…
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

Abstract. In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista’

pubs.acs.org
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Prof. Markus Reiher’s group at @ETH Zurich has recently published two methods to explore chemical reactivity computationally in new ways.
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Happy to share that our work on reaction network exploration in nanoscale models employing QM/MM methods is published in @NatureComms! 🎉 You can check out the paper here: nature.com/articles/s41467-0… Big thanks to @_Miguel_Steiner, it was fantastic working with you on that project!
Nanoscale chemical reaction exploration with a quantum magnifying glass

Nanoscale chemical reaction exploration with a quantum magnifying glass

Nature Communications - It is difficult to gain an atomistic understanding of reactions within nanoscopic systems due to their large size. Here, the authors introduce a computational framework, the...

nature.com
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If you are interested in software details, check out the SCINE Github Repo: github.com/qcscine and the recent pre-release in our accompanying Zenodo repository: pubs.aip.org/aip/jcp/article… - and our recent software papers pubs.aip.org/aip/jcp/article… and arxiv.org/abs/2406.09541
scine

scine

Software for Chemical Interaction Networks, developed in the Reiher group at ETH Zurich - scine

github.com
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Also, many thanks to the reviewers for their constructive reviews!
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Danke 🙏
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🚨 Breaking: British 🇬🇧, American 🇺🇲, Israeli 🇮🇱, Jordanian 🇯🇴, and Saudi Arabia 🇸🇦 air forces are intercepting drones over Jordanian airspace right now.
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Katja Sophia retweeted
CORENET (@CORENET_EU) profile picture
CORENET@CORENET_EU21 Jan 2024
📍Save the date: 26th January (10:30–11:30) 🖥️#CORENETwebinar "𝐌𝐢𝐜𝐫𝐨𝐟𝐥𝐮𝐢𝐝𝐢𝐜𝐬 𝐚𝐩𝐩𝐥𝐢𝐞𝐝 𝐭𝐨 𝐭𝐡𝐞 𝐬𝐭𝐮𝐝𝐲 𝐨𝐟 𝐂𝐡𝐞𝐦𝐢𝐜𝐚𝐥 𝐑𝐞𝐚𝐜𝐭𝐢𝐨𝐧 𝐍𝐞𝐭𝐰𝐨𝐫𝐤𝐬" 🧠Join us online and enjoy the programme! ✍️𝘙𝘦𝘨𝘪𝘴𝘵𝘦𝘳 𝘩𝘦𝘳𝘦: corenet-horizon.eu/2024/01/1…
Image from CORENET (@CORENET_EU)
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Just published our latest work on pre-Born-Oppenheimer wave functions! Actually, in a pure state, all molecules are spherically symmetric! We showed how to recover the spherical symmetry using projection operators. pubs.acs.org/doi/10.1021/acs…
Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

Abstract. We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree–Fock wave functions, whic

pubs.acs.org
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Die Sicherheit #Israels ist deutsche Staatsräson, sagt der Kanzler. Doch was heißt das konkret? Bislang gelingt es der Polizei in Berlin-Neukölln und Duisburg gerade mal mit Mühe und Not, jubelnde Pro-Hamas-Demonstranten in die Schranken zu weisen. azol.de/68133386
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Extremely excited to share our work on interactive reaction exploration with system-focused QM/MM models: The Quantum Magnifying Glass! Huge thank you especially to @_Miguel_Steiner for this great collaboration. Make sure to check it out - new SCINE software release coming soon!
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Automated CAS selection for DMRG? Open-source and free? Yes please! AutoCAS v2.0.0 has had its Python release a few days ago. Well done @Max_Moerchen. Find it on PyPI and at github.com/qcscine/autocas #compchem cc: @QCstein
GitHub - qcscine/autocas

GitHub - qcscine/autocas

Contribute to qcscine/autocas development by creating an account on GitHub.

github.com
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BREAKING NEWS: The Royal Swedish Academy of Sciences has decided to award the 2022 #NobelPrize in Physics to Alain Aspect, John F. Clauser and Anton Zeilinger.
Image from The Nobel Prize (@NobelPrize)
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Chemoton 2.0.0 now in print. Chemoton 2.1.0 feature fixed, soon to be released (a week or two). A good end to a week. pubs.acs.org/doi/10.1021/acs… #compchem #MarkusReiher

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

Abstract. Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we

pubs.acs.org
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Excited to be in #Vancouver for this year’s @watoc2020! Go check out our posters from the #MarkusReiher group @ETH at today’s poster session! Looking forward to great discussions!
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Chemoton has made it onto GitHub! v2.0.0 is also on the PyPI. Its BSD-3 licensed, so have fun with it everyone! Of course a huge thanks to everyone involved. This has been a long time in the making, and we are already preparing v2.1.0. github.com/qcscine/chemoton #compchem
GitHub - qcscine/chemoton

GitHub - qcscine/chemoton

Contribute to qcscine/chemoton development by creating an account on GitHub.

github.com
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The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases (Hofstetter, Reiher et al.) @ETH_en #OpenAccess onlinelibrary.wiley.com/doi/…
Image from ChemEurJ: Chemistry - A European Journal (@ChemEurJ)
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Ein längerer Thread zur Recherche über verzerrte Corona-Statistiken von @Tim_Roehn in der @welt (die gibt es hier: welt.de/politik/deutschland/…) und was das für die Politik bedeutet. 🧵
Image from Martin Hagen (@_MartinHagen)
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