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/
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/
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Max Planck Institute is looking for
Tenure Track Faculty Position in the Field of Chemistry
Job offer from:
More info in the link below 👇
https://www.kofo.mpg.de/en/tenure-track
Tenure Track Faculty Position in the Field of Chemistry
Job offer from:
September 09, 2025More info in the link below 👇
https://www.kofo.mpg.de/en/tenure-track
www.kofo.mpg.de
Tenure Track Faculty Position in the Field of Chemistry
We are seeking to fill a tenure track faculty position on the level equivalent to assistant or associate professor.
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*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
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
GitHub
Release Avogadro 1.101 · OpenChemistry/avogadrolibs
🌟 Highlights (tldr)
This release is intended to fix key problems with 1.100 on Windows (missing Open Babel) as well as on macOS 26 "Tahoe" (save dialogs)
Should more easily find Python i...
This release is intended to fix key problems with 1.100 on Windows (missing Open Babel) as well as on macOS 26 "Tahoe" (save dialogs)
Should more easily find Python i...
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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
BitBIRCH-Lean is a high-throughput implementation of the BitBIRCH clustering algorithm designed for very large molecular libraries.
https://github.com/mqcomplab/bblean
GitHub
GitHub - mqcomplab/bblean: BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering…
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries - mqcomplab/bblean
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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
This fully funded program offers opportunities for Master’s, PhD, MBA, and more. Deadline: 8th October 2025.
Apply here: https://shorturl.at/HgLZU
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Bond Ellipticity as a Measure of Electron Delocalization in Structure and Reactivity
Author(s): Carlos Silva Lopez and Angel R. de Lera
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
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
http://www.eurekaselect.com
Bond Ellipticity as a Measure of Electron Delocalization in Structure and Reactivity
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.…
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Just a reminder for you to try Aitomistic.
https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc02802g
try online: https://aitomistic.xyz/login
https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc02802g
try online: https://aitomistic.xyz/login
pubs.rsc.org
AIQM2: organic reaction simulations beyond DFT
Density functional theory (DFT) is the workhorse of reaction simulations, but it often suffers from either prohibitive cost or insufficient accuracy. In this work, we report AIQM2—the universal AI-enhanced QM method 2—as the first method that enables fast…
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article.pdf
1.7 MB
[SEMINAL PAPER] - The original paper defining what we call "chemical bond" by the amazing Gilbert N. Lewis
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Lewis, G. N. (1916). The Atom and the Molecule. Journal of the American Chemical Society, 38(4), 762–785.
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Lewis, G. N. (1916). The Atom and the Molecule. Journal of the American Chemical Society, 38(4), 762–785.
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Valence and the Structure of Atoms and Molecules.pdf
10.2 MB
[SEMINAL BOOK] - (1923) - Valence and the Structure of Atoms and Molecules, by G. N. Lewis.
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In this book Lewis introduces the concept of the "octet rule"
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In this book Lewis introduces the concept of the "octet rule"
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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
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
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📢 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
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
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⚠️ Job offer ⚠️
Max-Planck-Institut für Kohlenforschung
📢 We're hiring!
The Qiu group at the Max-Planck-Institut für Kohlenforschung is looking for a #PhD student or #Postdoc in Physical Organic Chemistry.
Guanqi Qius group focuses on conceptualizing new principles of organic reactivity and #catalysis. The research program is not bound by any particular chemical transformation, yield, or selectivity. The goal is to demonstrate the concept through flexible sets of chemical reactions, and eventually generalize the concept towards a reaction design principle.
The position is funded by an European Research Council (ERC) Starting Grant (IntrinsicR).
📍 Mülheim an der Ruhr, Germany
🗓️ Apply by 15 November 2025
More details here 👉 https://lnkd.in/edjRZeeC
Max-Planck-Institut für Kohlenforschung
📢 We're hiring!
The Qiu group at the Max-Planck-Institut für Kohlenforschung is looking for a #PhD student or #Postdoc in Physical Organic Chemistry.
Guanqi Qius group focuses on conceptualizing new principles of organic reactivity and #catalysis. The research program is not bound by any particular chemical transformation, yield, or selectivity. The goal is to demonstrate the concept through flexible sets of chemical reactions, and eventually generalize the concept towards a reaction design principle.
The position is funded by an European Research Council (ERC) Starting Grant (IntrinsicR).
📍 Mülheim an der Ruhr, Germany
🗓️ Apply by 15 November 2025
More details here 👉 https://lnkd.in/edjRZeeC
lnkd.in
LinkedIn
This link will take you to a page that’s not on LinkedIn
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The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub.
Skala is a neural network-based exchange-correlation functional for density functional theory (DFT), developed by Microsoft Research AI for Science. It leverages deep learning to predict exchange-correlation energies from electron density features, achieving chemical accuracy for atomization energies and strong performance on broad thermochemistry and kinetics benchmarks, all at a computational cost similar to semi-local DFT.
Trained on a large, diverse dataset—including coupled cluster atomization energies and public benchmarks—Skala uses scalable message passing and local layers to learn both local and non-local effects. The model has about 276,000 parameters and matches the accuracy of leading hybrid functionals.
https://labs.ai.azure.com/projects/skala/
https://github.com/microsoft/skala
Skala is a neural network-based exchange-correlation functional for density functional theory (DFT), developed by Microsoft Research AI for Science. It leverages deep learning to predict exchange-correlation energies from electron density features, achieving chemical accuracy for atomization energies and strong performance on broad thermochemistry and kinetics benchmarks, all at a computational cost similar to semi-local DFT.
Trained on a large, diverse dataset—including coupled cluster atomization energies and public benchmarks—Skala uses scalable message passing and local layers to learn both local and non-local effects. The model has about 276,000 parameters and matches the accuracy of leading hybrid functionals.
https://labs.ai.azure.com/projects/skala/
https://github.com/microsoft/skala
Azure AI Foundry Labs | Early-Stage AI Experiments & Prototypes
Skala - Azure AI Foundry Labs | Early-Stage AI Experiments & Prototypes
Skala is a deep-learning-based exchange-correlation functional that achieves experimental accuracy in density functional theory. Trained on the largest high-accuracy dataset of molecular energies, Skala advances computational chemistry with reliable, scalable…
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Forwarded from Hello 🐍 World
🚀 Be part of Qiskit Fall Fest 2025 – the first-ever Quantum Computing festival in Andhra Pradesh. Learn, compete, innovate, and connect with bright minds.
⚡ Workshops • Lectures • Hackathons • Challenges – Unlock your Quantum journey. Register now!
🔗 quantum.rgukt.in
Follow social mediapages for more updates
Instagram: https://www.instagram.com/rguktap_qff2025?igsh=MW04ODdyMmxxdWFweQ==
Linkdln:
https://www.linkedin.com/company/rguktsklm-qff2025/
⚡ Workshops • Lectures • Hackathons • Challenges – Unlock your Quantum journey. Register now!
🔗 quantum.rgukt.in
Follow social mediapages for more updates
Instagram: https://www.instagram.com/rguktap_qff2025?igsh=MW04ODdyMmxxdWFweQ==
Linkdln:
https://www.linkedin.com/company/rguktsklm-qff2025/
We built MARCUS - a free, open-source AI platform that extracts the millions of chemical structures trapped in PDFs in minutes instead of hours.
https://doi.org/10.1039/D5DD00313J
https://doi.org/10.1039/D5DD00313J
pubs.rsc.org
MARCUS: molecular annotation and recognition for curating unravelled structures
The exponential growth of chemical literature necessitates the development of automated tools for extracting and curating molecular information from unstructured scientific publications into open-access chemical databases. Current optical chemical structure…
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