🔥 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!!

Open Access
Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigation

https://pubs.acs.org/doi/10.1021/acs.langmuir.4c00890

Dear All,
Two days Gaussian training program for the beginners to understand the molecules from the electronic level with the help of Quantum Mechanics.

Here we aim to learn Electronic structure calculation to the interpretation of HOMO-LUMO to ESP properties.

To register please fill out the form: https://forms.gle/EQ76CKz3LcHre8rf7

Details are given inside the form

After filling the form, the candidate will get a link for the payments.