Modern algorithms and ML models can dramatically accelerate R&D, helping companies find better molecules faster. But knowing how to incorporate computation isn't easy, and building the right infrastructure and expertise can take months or years.

Use modern computational techniques to design, simulate, and analyze molecules and materials through our web platform or API.

https://rowansci.com

Dear coworkers,

this is the link for the ORCA 6.1 webinar with the big ORCA 6.1. Release Event.

https://eu02web.zoom-x.de/j/68153270207?pwd=g9cZfX0KqzNgf2RRO7ibKGDBxAi3yb.1
Passcode:297206

please check the forum for more details.
https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=13462

The webinar will start tomorrow at CEST 12.00 but participants
will be able to dial in at 11.30.

Tomorrow!

📢 Postdoctoral Opportunity – CEA Paris-Saclay

A 2-year postdoc position is open at CEA Bruyères-le-Châtel / Université Paris-Saclay in collaboration with Dr. Marc Torrent and Dr. Fabien Bruneval.

🔬 Topic:
Excited electronic states using the GW approximation within the Projector Augmented-Wave (PAW) approach.
The goal is to resolve current limitations in GW+PAW calculations and integrate improvements into the ABINIT open-source software.

💻 Work involves both theoretical development and implementation, with access to CEA’s HPC infrastructure.

🎓 Requirements:

* PhD in physics or related field (obtained < 3 years ago, per French rules)
* Strong background in solid-state physics & programming
* Willingness to collaborate with multiple teams and contribute to ABINIT

📄 Full announcement (PDF):
http://www.molgw.org/documents/postdoc_gwpawhpc.pdf

📬 Applications to:
📧 marc.torrent@cea.fr
📧 fabien.bruneval@cea.fr

Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups
https://chemrxiv.org/engage/chemrxiv/article-details/677fbf8081d2151a02705e45

The new xTB version will be groundbreaking. While we wait for the big release, read the news:
https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974

📢 PhD Position – Computational Charge Transport in Biomolecular Junctions
📍 University of South Bohemia, České Budějovice, Czech Republic
🧬 Department of Physics – Faculty of Science

The Department of Physics invites applications for a PhD position (co-funded by GACR) on the project:
"Mechanisms and dynamics of charge transport in biomolecular junctions"
📅 Start: Immediately

🔬 Research Focus
Charge-transfer properties of organic molecules and small metalloproteins between metal contacts. Simulations will use:
• Non-adiabatic molecular dynamics (NAMD) with tight-binding (TB) potentials
• Classical MD, DFT, and hybrid QM/MM methods (GROMACS, CP2K)

🎓 Candidate Profile
• MSc (or equivalent) in computational physics, theoretical chemistry, or related field
• Strong motivation for research in an international setting
• Experience with non-adiabatic dynamics, electronic transport, and/or code development (C, Fortran, Python) is a plus

👨‍🏫 Supervisor: Dr. Zdenek Futera
📧 Apply via: zfutera@prf.jcu.cz
📎 Application must include:

CV

Motivation letter

One academic recommendation letter

Try the new test version of the g-xTB code here:

https://github.com/grimme-lab/g-xtb

Try some live calculations using machine learning here:

https://huggingface.co/spaces/ManasSharma07/mlip-playground