📢 MOPAC v23.0.0: Major Update Release! 🚀

The latest MOPAC release is here, packed with new features that expand its accessibility beyond traditional command-line operations and disk-based I/O. Here's what's new in MOPAC v23.0.0:

🔹 Expanded Accessibility and Integration
- MDI Engine Support: MOPAC now integrates as an MDI Engine via the MolSSI Driver Interface (MDI) Library, enabling compatibility in multi-software workflows.
- Direct Library Calls: Run standard MOPAC calculations directly with the core library, making disk-based I/O more flexible and efficient.
- Diskless API: A new, purely diskless API with C bindings allows seamless integration with software written in C, Python, or Julia.

📱 Platform Support and Future Plans
MOPAC continues to support x86-based Windows, Mac, and Linux. However, as Apple phases out x86 support for Macs, MOPAC will transition to ARM-based Macs in the future while continuing to support x86 on Windows and Linux. The main distribution will use the fastest available BLAS/LAPACK libraries, such as Intel MKL for x86 and OpenBLAS or ARM vendor BLAS for ARM processors.

🔄 Key Updates and Fixes
Here are some highlights from this release:
- Improved EXCITED tests and XYZ packaging bug fixes by @godotalgorithm
- Updated actions and continuous integration configurations
- Enhanced API with C binding, error handling, and stateless functionality for modern applications

For the full list of updates and to download the latest version, check out the release here:
👉 [https://github.com/openmopac/mopac/releases/tag/v23.0.0](https://github.com/openmopac/mopac/releases/tag/v23.0.0)

Upgrade today and enjoy the latest improvements with MOPAC!

Cuby - ruby framework for computational chemistry

Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in different software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework.

http://cuby4.molecular.cz/index.html

Do you ever wake up thinking, “What if we have a benzene ring, but with Si instead of C?” 🤔 Yeah, me too! 😄

Hexasilabenzene does exist, but it’s quite unstable! 😬 A 1985 study employed ab initio calculations to assess the aromatic stabilization energy of hexasilabenzene, finding it to be approximately half that of benzene.

SpectraGuru - A Spectra Analysis Application

SpectraGuru is a spectra analysis application designed to provide user-friendly tools for processing and visualizing spectra, aimed at accelerating your research. It functions as a dashboard or a specialized tool within a Python environment, organized with various modular functions that allow users to process spectroscopy data in a pipeline.

https://d2vdb5tvdlk3yc.cloudfront.net/

🌟 Registrations Open: 11th Virtual Winter School on Computational Chemistry 🌟

🗓 When: January 27–31, 2025
💻 Where: Online (Free registration!)

🔗 Register here: https://www.winterschool.cc/

About the Event:
The Virtual Winter School on Computational Chemistry (VWSCC) features extended lectures covering foundational topics and the latest research in computational and theoretical chemistry.

👩‍🔬👨‍🔬 What's Included:
- 🛠 Two hands-on workshops by the developers of ORCA and xTB
- 🎓 Single Figure Presentations (SFPs) + short talks
- 🗣 Two interactive panel sessions with speakers

Confirmed Speakers:
- Francesca Baletto (University of Milan, Italy)
- Jack Simons (University of Utah, USA)
- Edit Mtyus (Etvs Lornd University, Hungary)
- Chrif Matta (Mount Saint Vincent University, Canada)
- Sason Shaik (The Hebrew University of Jerusalem, Israel)
- Farnaz Shakib (New Jersey Institute of Technology, USA)
- Susi Lehtola (Helsinki University, Finland)
- Norah Hoffman (New York University, USA)
- Valentina Erastova (University of Edinburgh, UK)
- Gian Pietro Miscione (Universidad de Los Andes, Colombia)
- Abhishek Kumar Sharma (The Cooper Union, USA)
- Tucker Carrington (Queen's University, Canada)
- Amber Jain (Indian Institute of Technology, India)

We look forward to seeing you at #VWSCC2025!
– Robert Q. Topper & the Organising Committee

Revolution of Artificial Intelligence in Computational Chemistry Breakthroughs

Tellurium nanowires show potential for room-temperature ferroelectricity and data storage
https://phys.org/news/2024-11-tellurium-nanowires-potential-room-temperature.html

interesting data: the number of PDF downloads from Sci-Hub per month, 2016-2023

Surprisingly, the usage of the website only increased after 2020, and that is only counting statistics from original website, not even counting numerous Sci-Hub mirrors!

Remember, you can access the scihub bot on Telegram!
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Sci-Hub project in telegram
https://news.1rj.ru/str/scihubreal