Program FULLERENE - A Fortran/C++ Program for Creating Fullerene Structures
and for Performing Topological Analyses

https://ctcp.massey.ac.nz/index.php?group=&menu=fullerenes&page=fuller

🚀 Qucode Cohort-3 – Registrations Open! 🚀
🌐 21 Days Challenge of Quantum Computing

After the success of Qohort-2 with 500+ participants worldwide, we are back with Qohort-3, starting 1st September 2025.

What’s Included:
• 21 Days Self-Paced Roadmap
• Weekend Expert Sessions (new option to register as join Expert Speaker only.)
• Live Hands-on Workshops.
• Mentorship Support.
• Free Learning Resources (shared after registration)
• Build your Network & Connect with Peers
• Certificate of Completion

📌 Registration is FREE
📌 Limited to 1000 Participants Only

👉 Register Now

https://www.linkedin.com/posts/qucodes_quantumcomputing-qucode-quantumchallenge-activity-7366126871098376193-Ljbg?utm_source=share&utm_medium=member_ios&rcm=ACoAAC3eFowBbJG6oZzCa9oeM-TFBpeWMMuX_wE

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more!

https://docs.openfree.energy/en/latest/cookbook/bespoke_parameters.html

CellCheckCSD, the free tool for checking unit cells to see if a structure is new or previously reported, now includes data from over 300,000 entries in the Inorganic Crystal Structure Database (ICSD).

https://www.ccdc.cam.ac.uk/discover/blog/cellcheckcsd-expanded-to-inorganic-structures/

We're #hiring! 💻💊
Our @compchem-icr.bsky.social team is seeking to recruit a #postdoc to contribute to breakthrough cancer #drugdiscovery at @icr.ac.uk

📅 Application deadline: 12-September-2025
📍 Centre for Cancer Drug Discovery, Sutton, UK

https://jobs.icr.ac.uk/vacancies/1304/postdoctoral-training-fellow--in-silico-medicinal-chemistry.html

#CADD #compchem #cheminfo

🧪 Postdoctoral Opportunity in Theoretical Chemistry

Applications are invited for a Postdoctoral Researcher position in theoretical chemistry at the Institute of Physical Chemistry, Polish Academy of Sciences (IChF) in Warsaw, Poland, as part of the MSCA-Cofund BS4S (“Basic Sciences for Society needs”) programme.

🔬 Project scope
BS4S aims to foster a broader scientific mindset and societal relevance in postdoctoral research. Candidates are encouraged to propose original research rooted in chemistry, biology or physics with a clear societal impact. Projects must be supported by two senior mentors — one from IChF and one ERC/EIC grant holder from abroad.

👨‍🏫 Proposed Supervisors:
• Adam Kubas (IChF, theory)
• Lars Jeuken (Leiden University, experiment)

💡 Desired proposal topic:
The Ideal candidate will develop a research agenda to study interfacial electron transfer between the electrode's surface and redox-active proteins using quantum chemical methods. The project should foresee close collaboration between theory and experiment, building on the experience of the hosting group (Kubas, theory, incl. calculations of electron transfer parameters) and the mentor's group (Jeuken, experiment, hybrid protein-inorganic systems studied with electrochemical methods). For such a project, we propose a secondment to the Turbomole company in Jena, Germany, under the supervision of M. Sierka (potential methods development).

💶 Funding & Benefits
• ~€2500 net/month
• +€200 family allowance/month
• +€1400/month research & training budget
• Up to 36 months duration

🗓 Proposal submission: September 1 – December 31, 2025 (to be confirmed)
🌐 Project website coming soon!

📩 Contact: Adam Kubas – akubas@ichf.edu.pl

https://www.linkedin.com/posts/turbomole_postdocpositions-theoreticalchemistry-quantumchemistry-activity-7355270151061053441-QHa6?utm_source=share&utm_medium=member_desktop&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

Create input and parse output of ORCA with the new ORCA Python Interface (OPI), an open source project supported by FACCTs. Check it out and become part of the OPI community!

GitHub: https://lnkd.in/eEn2SbnT
Docs: https://lnkd.in/e-gkBbtS
PyPI: https://lnkd.in/ejRBQpxZ

https://www.linkedin.com/posts/faccts_github-facctsopi-orca-python-interface-activity-7342887944094965761-zawm?utm_source=share&utm_medium=member_desktop&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

🚀 We’re hiring a Materials AI Postdoctoral Scholar at Berkeley Lab!

Our group is leading a major multi-institution DOE effort to build the next generation of AI tools for materials discovery. The vision: push the limits of what AI can do for science by developing and coupling agentic AI systems with world-class scientific tools and facilities.

This project spans:
* Development of AI agents
* Simulations with advanced MLIPs and DFT
* Autonomous laboratories for synthesis and characterization
* DOE user facilities for cutting-edge experiments
* Exascale supercomputers (some of the fastest in the world)

If you’re passionate about AI, materials science, and shaping the future of autonomous scientific discovery, we’d love to hear from you.

👉 Apply here: https://lnkd.in/gzyKR-SY

https://www.linkedin.com/posts/anubhav-jain-a1614636b_postdoctoral-scholar-ai-driven-materials-activity-7369411556947742723-imI0?utm_source=social_share_send&utm_medium=member_desktop_web&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

Local-Hybrid Functional with a Composite Local Mixing Function Built from a Neural Network and a Strong-Correlation Model


https://doi.org/10.26434/chemrxiv-2025-q3mzp

Review - The Analysis of Electron Densities: From Basics to Emergent Applications

Due to an unprecedented influx of bots, we are pausing new user sign-ups for at least one day. We will resume accepting new members as soon as the situation is under control.

DFT is dead!

That is the bold statement by M. Reiher at the 7th EuChemS Inorganic Chemistry Conference about the dominance of machine-learning in chemistry.
“In 10 years time no one will use DFT anymore, DFT is dead. And coupled cluster will be second. Right now, trained on DFT, in (near) future on coupled cluster. Think about it: force-field-time needed with coupled cluster accuracy.”

Perspective paper (recommended):
https://www.sciencedirect.com/science/article/abs/pii/S0277538725003213?via%3Dihub

What’s your take?
• Where do you still need DFT (or CC) over ML?
• Biggest blockers: data quality, transferability, or uncertainty quantification?
• How would this shift change training students and running groups?

Join the conversation 👇

23rd USPEX Workshop — Crystal Structure Prediction (Online)

Learn modern crystal structure prediction and AI-driven materials design with USPEX. The program combines concise lectures on theory and recent advances with hands-on tutorials led by the developers. USPEX (free for academics) implements evolutionary search plus complementary methods—random sampling, metadynamics, minima hopping, and particle swarm optimization—used by a community of 11,000+ researchers.

🗓 November 11–12, 2025
🌐 Online
💬 Language: English
💳 Cost: Free

Program & registration: https://events.skoltech.ru/uspex2025#program

#USPEX #CrystalStructurePrediction #MaterialsScience #ComputationalMaterials