📢 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

El Agente: An Autonomous Agent for Quantum Chemistry

Apply for the alpha test: https://elagente.ca/#paper

📢 PhD Opportunity at VU Amsterdam
🔬 Diagrammatic Many-Body Perturbation Theory for Molecular Excited States

We are looking for candidates for a fully funded 4-year PhD position at the Vrije Universiteit Amsterdam, starting between October and December 2025.

The PhD project focuses on advancing diagrammatic many-body perturbation theory (MBPT) for single- and two-body Green’s functions, with the goal of accurately describing charged and neutral excited states of molecules.

🧠 The work includes:
– Development of theoretical methods and algorithms
– Implementation into the AMS code (https://www.scm.com)
– Systematic study of vertex corrections in fully self-consistent GW within Hedin’s equations

This project builds on recent work from our group:

Bruneval & Förster, JCTC 20, 3218 (2024)

Förster & Bruneval, JPCL 15, 12526 (2024)

Förster, JCTC 21, 1709 (2025)

👨‍🏫 Supervision: Arno Förster
🔗 Group website: https://sites.google.com/view/qcvu/home
📍 Location: Vrije Universiteit Amsterdam

📄 More info + how to apply:
https://workingat.vu.nl/vacancies/phd-position-in-the-development-of-diagrammatic-many-body-perturbation-theories-amsterdam-1188295

📩 The End of an Era: CCL Mailing List Shuts Down

After more than 30 years of service to the computational chemistry community, the Computational Chemistry List (CCL) is shutting down.
🧪 Created and maintained through the remarkable dedication of Dr. Jan Labanowski, the CCL became an essential hub of scientific exchange. His tireless work leaves an indelible legacy in the history of computational chemistry.
While it's sad to see the CCL come to an end, we are proud to be part of the vibrant community it fostered.

🙏 We wish Jan a wonderful and well-deserved retirement!

🔗 More about the CCL: https://en.wikipedia.org/wiki/Computational_Chemistry_List