ChemTorch is here! 🧪⚗️

Would you like to do reaction property prediction? Use fingerprints, reaction SMILES, reaction graphs, or 3D coordinates interchangeably? Put any architecture on top, with out-of-the-box support for neural networks, D-MPNN, GCN, GatedGCN, GAT, GATv2, GINE, GraphGPS, PNA, SMILES tokenizers, and DimeNet++ (and many more upcoming). Let me introduce ChemTorch, fantastic work by Jasper De Landsheere and Anton Zamyatin, along with Johannes Karwounopoulos

Preprint: https://lnkd.in/dwXMjgSt
Code: https://lnkd.in/dp2RkynK (feel free to open issues to request new features or architectures)
Documentation: https://lnkd.in/dxFj2W7V
ORCA OPI user example: https://lnkd.in/d5pTQrRg

🔗 https://www.linkedin.com/posts/esther-heid-ab20001a6_chemtorch-is-here-would-you-like-to-do-reaction-activity-7391816963485765632-D-GU?utm_source=social_share_send&utm_medium=member_desktop_web&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

Save the date!

The 3rd PySCF Developers Meeting is scheduled for 2026!

📅 August 27-28, 2026
🕘 9:00 AM to 7:00 PM (Aug 27), 9:00 AM to 4:00 PM (Aug 28), all times in GMT-6.
📍 University of Chicago, Illinois.

Stay tuned at PySCF's official webpage 👉 https://pyscf.org/

📢 Registration Now Open!
Virtual Winter School on Computational Chemistry 2026
📅 *26–30 January 2026*
🌐 http://www.winterschool.cc
💰 Registration is completely free

The Virtual Winter School brings together researchers from around the world to explore a wide range of topics in computational and theoretical chemistry. Our extended lecture format allows speakers to cover both core foundations and cutting-edge developments.

✨ What’s new in 2026
• Two hands-on workshops (Q-Chem and GROMACS)
• Submit a Single Figure Presentation (SFP) and give a short talk
• Two interactive panel sessions with our speakers

🎙 Confirmed Speakers
• Prof. Alexander Sokolov (Ohio State University, USA)
• Prof. Anne B. McCoy (University of Washington, USA)
• Dr. Cristina Trujillo (University of Manchester, UK)
• Prof. Debashree Ghosh (IACS, India)
• Dr. Esther Heid (TU Wien, Austria)
• Prof. Graham Worth (University College London, UK)
• Dr. Jerelle Joseph (Princeton University, USA)
• Dr. Johannes Gierschner (IMDEA Nanociencia, Spain)
• Prof. José Walkimar de M. Carneiro (UFF, Brazil)
• Prof. Raphael C. Bernardi (Auburn University, USA)
• Prof. Remco W. A. Havenith (University of Groningen, Netherlands)
• Dr. Roel Hoefnagels & Dr. Alain Collas (Johnson & Johnson)

🤝 Support the School
A huge thank-you to our sponsors: Q-Chem and the RSC Theoretical Chemistry Interest Group.

The Winter School is entirely community-supported. If you’d like to help sustain it for the coming years, you can donate here:
🔗 https://www.zeffy.com/en-US/donation-form/contribute-to-the-virtual-winter-school-on-computational-chemistry-vwscc

☕️ Fun fact: if 100 attendees donate the price of a fancy coffee, we can keep the School running for another decade.

📬 We can’t wait to see you in the 2026 edition!

— Organising Committee, Virtual Winter School on Computational Chemistry

What is a conformer? What is chirality? What is quantum chemistry in short? What is gas electron diffraction? What is microwave spectroscopy? What is infrared spectroscopy? What is photoelectron spectroscopy?
How to install and run xTB/CREST/ORCA on Windows/Linux/macOS?
If any of these questions ring a bell for you and you would like to read a short, concise text that elaborates on these topics, then the next short manual is just for you.

"The Hitchhiker's Guide to the Conformational Search"
Tikhonov, D. ; Sun, W. ; Xie, F. ; Berggoetz, F. E. L. ; Singh, H. ; Caliebe, S ; Schnell, M.
doi: 10.3204/PUBDB-2025-04761
https://doi.org/10.3204/PUBDB-2025-04761

There, in 100 pages, you can find a brief theory and practical instructions for installing and using quantum-chemical software and for analyzing the calculation results. Practical tasks (with detailed answers) will help inexperienced users enter the computational chemistry realm, and for experienced quantum chemists, there will be new ways to connect their computations to experimental observables.

ORCA 6.1.1 bugfix release is now available!

Dear ORCA community,

It is our great pleasure to release ORCA 6.1.1 to the general public.
While the ORCA teams and their collaborators are constantly working on
new and exciting features, this release is strictly a bug fix release
that irons out some of the glitches that remained in the program
following the release of ORCA 6.1. Thus, in this release, we have taken
care of almost all of the bugs and inconsistencies that were reported to
us between the release of ORCA 6.1 (June 2025) and about late September
2025. At the same time, significant efforts were spent updating and
correcting the manual to more accurately reflect the state of the
program.

We are very grateful to all -- by now nearly 100000 -- academic ORCA
users as well as the FACCTs customers who have spent significant time
and effort documenting the bugs or unexpected program behavior that they
have encountered. It is a truly rewarding experience to be part of such
a large and positive community! Also, it is an absolute pleasure to come
across ORCA users everywhere in the world the ORCA team members are
travelling -- thank you so much for your loyalty and your enthusiasm!

I am also extremely grateful for the very hard and often tedious work
that the ORCA development teams have invested in the last few months,
documenting and cataloguing bugs, tracking down the responsible
programmers and motivating them to fix the problems that the users have
encountered. Thank you very much for your skill, dedication and
patience!

We are absolutely dedicated to make your ORCA experience as pleasant as
possible and we hope that you, the ORCA community, will make excellent
use of ORCA 6.1.1 while we are going back to pushing the envelope some
further for the next ORCA release.

Frank Neese on behalf of the ORCA developers, December 1st, 2025

Full changelog available at 👉 https://orca-manual.mpi-muelheim.mpg.de/contents/appendix/detailedchangelog.html

Hiring!

1-year postdoc position in computational chemistry at the University of Copenhagen

The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. https://lnkd.in/dBec6qJC)

The ideal candidate has experience in
Quantum chemistry calculations (especially reactivity)
Programming (especially Python)
Cheminformatics software (especially RDKit)

Start date in early 2026

https://www.linkedin.com/posts/jan-h-jensen-8960265_im-hiring-1-year-postdoc-position-in-computational-activity-7403049732929101824-jLGf?utm_source=share&utm_medium=member_desktop&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

🔬 Postdoc in Computational Chemistry at DTU - Technical University of Denmark 🌍⚛️

Ready to advance molten salt reactor technology? Join DTU Chemistry in a cross-disciplinary project shaping the future of sustainable nuclear energy!

👉 Position: Postdoc in Chemistry
👉 Focus: Atomistic & thermodynamic modeling of molten salts
👉 Start: January 2026
👉 Duration: 2 years

👉 Your mission:
✅ Model molten salts and their complex behavior
✅ Explore solvation of fission, activation & corrosion products
✅ Apply ab initio and classical MD simulations (cp2k, LAMMPS, VASP, MetalWalls)
✅ Use CALPHAD thermodynamics (FactSage, Thermochimica, Thermo-Calc) for multicomponent systems
✅ Investigate machine-learning potentials for molten salt simulations

This is a unique collaboration between DTU Chemistry, DTU Physics, DTU Construct, and DTU Energy – combining theory, modeling, and innovation to tackle key challenges in MSR development.

📌 Requirements: PhD in physics, chemistry, or materials science + experience in computational chemistry and thermodynamics

📅 Apply by: 15 December 2025

🔗 Find details in the job advert at: https://lnkd.in/dyNinmpU

Unlock Advanced Insights: 🎦 SummerSchool Lectures Now on YouTube!

We’re thrilled to announce that the full lecture recordings from our 2025 Summer School on Spectroscopy and Electronic Structure of Transition Metal Complexes are now available on YouTube!
Held from September 7–12 at the Mülheim Chemistry Campus, this intensive program brought together emerging chemists to explore cutting-edge spectroscopic methods and computational tools, with a special focus on leveraging ORCA software for first-principles quantum chemical calculations.

Why watch these lectures?
Whether you’re a student diving into transition metal chemistry or a researcher refining your computational skills, these sessions offer:
Foundational & advanced knowledge: From ligand field theory to Mössbauer spectroscopy.

Expert insights: Lectures by leading scientists, including Frank Neese, Serena DeBeer, Dimitrios Pantazis, Daniel J SantaLucia, and more.

Featured topics:
🔹 Introduction to Computational Chemistry
🔹 Group Theory and Ligand Field Theory
🔹 Optical, X-ray, and Vibrational Spectroscopy
🔹 Spin Hamiltonians, Magnetochemistry, and EPR
🔹 MCD and Mössbauer Spectroscopy
Perfect for: Chemistry students passionate about both spectroscopic techniques and computational modeling, and how they combine to decode complex molecular behavior!

Find access to all lectures via the link in the comments!

Spread the word, share with peers, and revisit these invaluable resources anytime. Let’s keep the learning going!

Find all lectures here: https://youtube.com/playlist?list=PL4lkhPVEEMVijdazRAOmhQ7gGKBJ7aQby&si=QWeEIi3hV0ob-9H_

8th International Mini-Symposium on Molecular Machine Learning

🔗Register here: https://lnkd.in/dPTaN7D2

🗓 Date: January 15th, 2026
🕒 Time: 3:00 PM (UTC+1)
💻 Location: Online | Free of charge | Limited number of Participants

👇 Meet this years amazing set of speakers:
🔹Marwin Segler (Microsoft Research AI for Science, UK)
"Deep Learning for Molecules: The First Decade & what’s next"
🔹Kjell Jorner (ETH Zürich, Switzerland)
"Towards generative models for catalyst discovery"
🔹Esther Heid (TU Vienna, Austria)
"Machine-Learned Chemical Reactivity"
🔹Robert Paton (Colorado State University, USA)
"Data-Driven Approaches for Computational Organic Chemistry"

Please share with your network! We look forward to seeing you there.

here it is

Dear Computational and Quantum Chemistry followers ⚛️ :

During the last weeks, we have been receiving in the Comp Chem group a huge quantity of spam messages from fake accounts and bots with cryptocurrency scams and Not Safe for Work (NSFW) content. Clicking into those malicious links can lead to hacking, data stealing, identity theft and so on. In order to reduce the risk of dangerous content reaching this group, we've added two group manager bots which are constantly looking for any intrusion.

If you see a doubtful message, you can report it via Rose bot with the command \report, or via tagging the admins @<admin>.

Let's keep ourselves safe on the internet and make the stay in the group the most pleasant to all members. Cheers and have a nice weekend.

The other bot which is managing this group is Protectron. Protectron will ban automatically any user who sends cryptoscams or NSFW content.

UCSF ChimeraX version 1.11 has been released!

This will be the last release to support Red Hat Enterprise Linux 8 and
its derivatives.

ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:
https://www.rbvi.ucsf.edu/chimerax/download.html

Updates since version 1.10.1 (July 2024) include:

- 2D Labels and Arrows GUI
- Boltz 2 structure prediction of proteins, nucleic acids, and
small-molecule ligands, with affinity prediction
- Boltz 2 batch ligand-binding predictions (many ligands to same receptor)
- General minimization (including ligands) with Minimize Structure tool
and "minimize" command
- new ViewDock interface (replacing previous ViewDockX)
- new types of trajectory plots: H-bonds, RMSD
- save trajectory plots to image file
- Thermal Ellipsoids GUI
- "chirality" command to report stereocenter chirality
- save/restore scenes including atomic, ribbon, and volume styles and
coloring; more to be added later

For details, please see the ChimeraX change log:
https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog

Mol* (/'molstar/) is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data

High-performance graphics and data handling of the Mol* Viewer allow users to simultaneously visualise up to hundreds of (superimposed) protein structures, play molecular dynamics trajectories, render cell-level models at atomic detail with tens of millions of atoms, or display huge models obtained by I/HM such as the Nuclear Pore Complex.

https://molstar.org

⚛️ CELEBRATING 100 YEARS OF QUANTUM CHEMISTRY ⚛️

🎉 As we close 2025, we celebrate a full century since quantum mechanics revolutionized chemistry! From Heisenberg's matrix mechanics (1925) to today's computational chemistry, our field has been transformed.

🧪 I've created an interactive timeline featuring the quantum revolution in chemistry:

✨ 150+ pivotal discoveries
👨‍🔬 Schrödinger equation, molecular orbitals, valence bond theory
🔬 Hückel, Pauling, Mulliken, Roothaan, and many more
💻 From hand calculations to modern DFT
🎨 Beautiful, searchable interface

Explore milestones like:
- Schrödinger's wave equation (1926)
- Pauling's chemical bonding theory (1928)
- Molecular orbital theory (1927-1932)
- Born-Oppenheimer approximation (1927)
- And much more through contemporary quantum chemistry!

🔗 Access the Interactive Timeline https://claude.ai/public/artifacts/b043caba-d1fb-457a-a600-db0f6d689571

---

🎄 Happy Holidays, Quantum Chemists! 🎁

May your calculations converge, your basis sets be complete, and your holidays be filled with joy!

Wishing everyone peaceful celebrations and an inspiring 2026! ✨

_"Chemistry is quantum mechanics in action!"_

#QuantumChemistry #ComputationalChemistry #Quantum100 #HappyHolidays #MolecularOrbital

BondCraft Core

Sketch Freely - Draw Precisely

BondCraft is an intuitive, browser-based chemical structure editor. Create complex molecules, mechanisms, and publishable figures without installing any software.

Key Features:

* Zero friction: It runs entirely in the browser with no login or download needed.
* Smart Chemistry: It automatically calculates implicit hydrogens (handling expanded octets for Sulfur/Phosphorus) and computes formal charges in real-time.
* Validation: The system highlights impossible atoms (like pentavalent carbons) with a "Red Wavy Halo" to warn you if you break the Octet Rule.
* Stereochemistry: Automatic assignment of (R)/(S) configurations based on full CIP Priority Rules.
* Export: You can copy canonical/isomeric SMILES strings directly or export high-quality SVG and PNG images. You can also save and load your projects.
* Multilingual: The interface is available in English, Spanish, French, German, and Italian.

https://www.bondcraft.net