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
https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974
ChemRxiv
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the gap between semi-empirical quantum mechanical (SQM) approaches…
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📢 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
📍 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
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Try some live calculations using machine learning here:
https://huggingface.co/spaces/ManasSharma07/mlip-playground
https://huggingface.co/spaces/ManasSharma07/mlip-playground
huggingface.co
MLIP Playground - a Hugging Face Space by ManasSharma07
This app allows users to interact with a web-based interface, providing a platform for data visualization and interactive content. Users need to have JavaScript enabled in their browser to access t...
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El Agente: An Autonomous Agent for Quantum Chemistry
Apply for the alpha test: https://elagente.ca/#paper
Apply for the alpha test: https://elagente.ca/#paper
El Agente
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📢 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
🔬 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
SCM
SCM | Computational Chemistry & Materials Modeling Software
Amsterdam Modeling Suite: Accelerate chemistry & materials innovation. Advanced computational chemistry software for industrial & academic R&D
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📩 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
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
Wikipedia
Computational Chemistry List
The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. According to the forum's web site, it is estimated that more than 3000 members in…
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Scientists find new way to control electricity at tiniest scale
https://phys.org/news/2025-07-scientists-electricity-tiniest-scale.html
https://phys.org/news/2025-07-scientists-electricity-tiniest-scale.html
phys.org
Scientists find new way to control electricity at tiniest scale
Researchers at the University of California, Riverside, have uncovered how to manipulate electrical flow through crystalline silicon, a material at the heart of modern technology. The discovery could ...
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