Review - The Analysis of Electron Densities: From Basics to Emergent Applications

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DFT is dead!

That is the bold statement by M. Reiher at the 7th EuChemS Inorganic Chemistry Conference about the dominance of machine-learning in chemistry.
“In 10 years time no one will use DFT anymore, DFT is dead. And coupled cluster will be second. Right now, trained on DFT, in (near) future on coupled cluster. Think about it: force-field-time needed with coupled cluster accuracy.”

Perspective paper (recommended):
https://www.sciencedirect.com/science/article/abs/pii/S0277538725003213?via%3Dihub

What’s your take?
• Where do you still need DFT (or CC) over ML?
• Biggest blockers: data quality, transferability, or uncertainty quantification?
• How would this shift change training students and running groups?

Join the conversation 👇

23rd USPEX Workshop — Crystal Structure Prediction (Online)

Learn modern crystal structure prediction and AI-driven materials design with USPEX. The program combines concise lectures on theory and recent advances with hands-on tutorials led by the developers. USPEX (free for academics) implements evolutionary search plus complementary methods—random sampling, metadynamics, minima hopping, and particle swarm optimization—used by a community of 11,000+ researchers.

🗓 November 11–12, 2025
🌐 Online
💬 Language: English
💳 Cost: Free

Program & registration: https://events.skoltech.ru/uspex2025#program

#USPEX #CrystalStructurePrediction #MaterialsScience #ComputationalMaterials

WATOC 2028 will take place in Latin America! 🇲🇽


The World Association of Theoretical and Computational Chemists (WATOC) aims to promote the field of theoretical and computational chemistry and to advance the interactions between scientists working in this field worldwide.

WATOC holds triennial Congresses to promote scientific exchange.

The WATOC 2028 congress will be held in Merida, Mexico on January 9-14, 2028, preceded by Young WATOC on 8th January and will be organised by Profs. Gabriel Merino and Annia Galano. The last congress WATOC 2025 and Young WATOC were held in Oslo from 21-27 June 2025 and were organised by Prof. Trygve Helgaker. WATOC2020 was held in Vancouver, Canada on July 3 - 8, 2022.

More info👇
https://www.watoc.net/

Max Planck Institute is looking for

Tenure Track Faculty Position in the Field of Chemistry

Job offer from: September 09, 2025

More info in the link below 👇
https://www.kofo.mpg.de/en/tenure-track

*Avogadro 1.101.0 — New Release*

We’re pleased to announce a new Avogadro release with many bug fixes and feature enhancements. Thanks to everyone for suggestions, bug reports, and discussions.

📦 Download (Linux/Windows/macOS): https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.101.0
📚 Draft docs: https://two.avogadro.cc
💬 Community & feedback: https://discuss.avogadro.cc
Contributions are welcome—especially for user docs and website development.

🌟 Highlights (TL;DR)
• Fixes key issues from 1.100 on Windows (missing Open Babel) and on macOS 26 “Tahoe” (save dialogs).
• Improved detection of Python installs on Windows.
• Constraints for geometry optimizations (incl. in property tables, saved in CJSON).
• Built-in UFF implementation.
• Click-to-edit tweaks adjust bond lengths when changing bond order/element.
• Many additional bug fixes, updated translations, and polish.

✨ Features
• Support for a WebMO plugin — @ghutchis
• Copy-as-XYZ command — @ghutchis
• Constraints in property tables & saved with CJSON — @ghutchis
• Constraints for geometry optimization — @ghutchis
• Template tool now uses updated SVG images — @ghutchis
• Improved CP2K input — @e-kwsm
• If a cube exists, create a default mesh — @ghutchis
• Molecule list supports rich-text formulas — @ghutchis
• Internal UFF implementation — @ghutchis
• Click-to-edit bond order also adjusts bond length — @ghutchis
• Clicking to change an element tweaks bond length — @ghutchis
• More options in GAMESS input generator — @JorgeG94
• “Meshes” renamed to “Surfaces” — @ghutchis
• Fix reading Chemeleon EXYZ without quoted Lattice — @ghutchis
• Support for ORCA allxyz trajectory files — @ghutchis
• “Analysis” menu renamed to “Analyze” — @matterhorn103
• Mode numbers added to Vibrational Modes table — @jcerezochem
• Recognize *.tmol as Turbomole — @e-kwsm
• Recognize CONTCAR and *.vasp as VASP geometry files — @e-kwsm

Clustering hundreds of millions of molecules in a single workstation is now a possibility!

BitBIRCH-Lean is a high-throughput implementation of the BitBIRCH clustering algorithm designed for very large molecular libraries.

https://github.com/mqcomplab/bblean

Applications are now open for the Knight-Hennessy Scholarship 2026 at Stanford University, USA.

This fully funded program offers opportunities for Master’s, PhD, MBA, and more. Deadline: 8th October 2025.

Apply here: https://shorturl.at/HgLZU

Bond Ellipticity as a Measure of Electron Delocalization in Structure and Reactivity
Author(s): Carlos Silva Lopez and Angel R. de Lera

The ellipticity of the electron density at the bond critical points is a parameter computed in the framework of the Atoms in Molecules (AIM) analysis. This parameter provides a quantitative measurement of the anisotropy of the electron density at the BCP. The ellipticity has been originally associated to the π character of bonds, and therefore, it has been also employed as a measurement of delocalization and, ultimately, aromaticity. The number of applications of this parameter, however, has increased significantly in recent years and studies on the denoscription of unusual bonds in charge transfer interactions, steric contacts, organometallic complexes, etc include the ellipticity as a useful chemical index. In this work a revision of the uses of ellipticity to characterize both molecular bonds and reactivity is provided.

The Quantum Theory of Atoms in Molecules (QTAIM) was developed by Prof. Richard Bader and collaborators at McMaster University, Ontario. QTAIM provides a mathematical rationale of chemical bonding, through the analysis of topological electron density. The impact of QTAIM paved the way for further density denoscriptors, such as the NCI Index, IGM fingerprints and the dg denoscriptor, to mention a few.

https://www.eurekaselect.com/article/20353

Just a reminder for you to try Aitomistic.

https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc02802g

try online: https://aitomistic.xyz/login

[SEMINAL PAPER] - The original paper defining what we call "chemical bond" by the amazing Gilbert N. Lewis
—-
Lewis, G. N. (1916). The Atom and the Molecule. Journal of the American Chemical Society, 38(4), 762–785.

[SEMINAL BOOK] - (1923) - Valence and the Structure of Atoms and Molecules, by G. N. Lewis.
—-
In this book Lewis introduces the concept of the "octet rule"

OMol25 Electronic Structures

The Open Molecules 2025 (OMol25) dataset represents the largest dataset of its kind, with more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, spanning several chemical domains including small molecules, biomolecules, metal complexes, and electrolytes.

At release, the OMol25 dataset provided structure energies, per-atom forces, and Lowdin/Mulliken charges and spins, where available. These properties were sufficient to train state-of-the-art machine learning interatomic potentials (MLIPs) and are already demonstrating incredible performance across a wide range of applications. However, to maximize the community benefit of these calculations, we have partnered with the Department of Energy’s Argonne National Laboratory to provide access to the raw DFT outputs and additional files for the OMol25 dataset.

https://fair-chem.github.io/molecules/datasets/omol25_elec.html

📢 New software tutorial alert!

Gravelle et al introduce a suite of tutorials for new users of the LAMMPS simulation package, including molecular simulation basics, reactive force fields, GCMC and enhanced sampling

https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037

https://github.com/lammpstutorials/lammpstutorials-article