Open Access
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

https://pubs.acs.org/doi/10.1021/acs.jctc.3c01203?ref=PDF

🚨 Postdoc Opportunity: Computational Design of Materials for Metal-Ion Batteries 🚨
Location: Qingyuan Innovation Laboratory, China 🇨🇳
Salary: 340,000–480,000 RMB/year (~€43,000–62,000) + benefits

Join a dynamic research environment advancing electronic structure theory and material science for metal-ion batteries!

🔑 Key Responsibilities:

Develop methodologies in electronic structure theory.
Enhance computational tools for material science.
Collaborate with global research groups on cutting-edge projects.
Conduct research in solid-state physics and materials science.
Opportunity for prestigious research visits.
🎓 Requirements:

Ph.D. in Physics, Chemistry, or Material Science (or related).
Strong Python programming skills.
Expertise in electronic structure theory and solid-state physics.
Experience beyond mainstream computational tools.
Chinese proficiency is a plus but not required.
💼 Benefits:

Competitive salary + additional city/province funding.
Free accommodation at Qingyuan Innovation Lab.
2-year position with potential long-term opportunities.
Work with a vibrant team and leading global collaborators.
📚 Representative Publications:

A. Yadav et al., Matter, 2023
A. Zunger & O. I. Malyi, Chemical Reviews, 2021
O. I. Malyi et al., Applied Physics Reviews, 2020
…and more!
📩 Apply Now!
Send your CV to Dr. Oleksandr Malyi:
✉️ oleksandrmalyi@gmail.com
🌐 Learn more: www.oimalyi.org

Time to stop mentioning alkyl group inductive effects | Research | Chemistry World
https://www.chemistryworld.com/news/time-to-stop-mentioning-alkyl-group-inductive-effects/4020750.article

The original paper on the Hartree method was published by W. Hartree and D. Hartree, who are father and son. The father's (William) obituary (which we read here), tells a bit of his story, and it is a very interesting one. William Hartree was a skilled engineer and mathematician who greatly influenced his son, Douglas Hartree, to pursue a career in science. Together, they developed the Hartree method, which became a cornerstone in quantum chemistry and computational physics.

🔥 CP2K v2025.1 Released! 🚀
The latest version is here with exciting new features and improvements. Check out the highlights:

🌟 New Features:
- Bethe-Salpeter Equation (BSE): Optical spectra calculations with BSE@evGW(0).
- Real-Time BSE Propagation: Time-dependent simulations within BSE framework.
- Z-Matrix Formalism: Now available for linear response calculations.
- RPA-Based Sigma Functionals and Response Forces Framework.
- gfn0-xTB and Parallel DFT-D4 Enhancements.

🔧 New Libraries:
- SMEAGOL: For NEGF electron transport calculations.
- cuSOLVERMp and DLA-Future: Advanced eigensolvers.
- TREXIO: Added file format support.

🐛 Fixes & Updates:
- FFT scratch space re-initialization improvements.
- RSMD collective variable weighting changes.

📜 Full Release Notes:
👉 https://github.com/cp2k/cp2k/releases/tag/v2025.1

💡 Upgrade now and explore the latest tools for your simulations!

High profile chemistry journal removed from Web of Science index | News | Chemistry World https://search.app/gb1gys2NANkfrBH97

🌟 The Virtual Winter School on Computational Chemistry is just 11 days away! 🌟

We’re thrilled to announce that the 11th VWSCC kicks off on January 27th! 🎉

As always, this online and completely free event brings you lectures from renowned experts in the field and hands-on workshops led by the ORCA and xTB teams.

💡 Don’t miss the chance to earn a certificate and showcase your research in a Single Figure Presentation, complete with a 3-minute live talk to share your work with the scientific community!

📅 Mark your calendars and get ready to dive into an incredible week of computational chemistry!

https://winterschool.cc/

#VWSCC2025 #ComputationalChemistry #FreeEvent #Workshops

🌟 Last Call to Join the Virtual Winter School on Computational Chemistry! It is free!🌟

The 11th VWSCC is almost here, kicking off on January 27th! 🎉

⏳ Don’t miss out—subscriptions close this Friday, January 24th, at 23:59! ⏳

Join this free, online event to:
✅ Learn from world-class experts in computational chemistry.
✅ Participate in hands-on workshops with the ORCA and xTB teams.
✅ Showcase your research with a Single Figure Presentation, including a 4-minute live talk.
✅ Earn a certificate of participation!

📅 Mark your calendars and register now before it’s too late!

👉 winterschool.cc

#VWSCC2025 #ComputationalChemistry #FreeEvent #Workshops

🚀 Avogadro 2 v1.100.0 Released! 🚀

We’re excited to announce the release of Avogadro 2 v1.100.0, packed with new features, bug fixes, and performance enhancements for a better chemistry experience!

✨ Key Highlights:

🌫 Depth-of-field blur & fog rendering
⚡️ Faster surface meshes (flying edges algorithm)
🔄 Molecular orbitals panel is back!
🧪 Translucent styles (balls-and-sticks, van der Waals, licorice) with per-layer customization
💻 New Flatpak package with ARM support and Qt6 compatibility
🆕 More Features:

📊 Improved spectra plots (NMR, UV, CD)
🧬 DNA/RNA backbone rendering
📏 Dipole moments and bond length calculations
🔑 Shortcut keys for tool navigation
🧪 Molecular properties window (HOMO, LUMO, charges, and more)
🌐 Enhanced file parsing for ORCA, SDF, v3000, and more
📄 Learn More:
👉 Documentation: https://two.avogadro.cc

📥 Download Avogadro 2 v1.100.0:
👉 Linux, Windows, Mac: GitHub Release

💡 Join the Community:
👉 Feedback, bug reports, and contributions: https://discuss.avogadro.cc

Together, let’s shape the future of open chemistry! 🌟

*ProGenome Lifescience* launches 7th Batch of 5-Day Online Course *"MOLECULAR DOCKING & 3D MODELLING"* starting 6th February 2025!!

🕕 *Time* : 6 PM - 7 PM (IST)
💰 *Fees* : ₹1200
📍 *Mode* : 100% Online
🎓 *Certification* : Get certificate and notes upon course completion!

*Registration Link:* https://forms.gle/fAgzSZjVT6q6t98E6

💡 *What You’ll Learn:*
Basics of Molecular Docking
Protein-Ligand Interaction
Scoring Functions
Molecular Docking Tools and Software
Setting up a Docking Experiment
Software Installation
Preparing the Protein and Ligand
Running Docking Simulation
Analyzing Docking results
Enhancing Docking accuracy
Post Docking Analysis
Protein Modelling
Homology Modelling & Validation
Case Studies and Q&A


Register Now!!