🚀 Tomorrow (08:55 CET) the 2026 Virtual Winter School on Computational Chemistry begins!
🧪 Five days of free talks, Single-Figure Presentations, round tables, and workshops by #Q-Chem and #GROMACS.
🏅 SFP submitters and GROMACS workshop participants receive certificates.

#CompChem #VWSCC

https://winterschool.cc/

We’re about to kick off!
In just a few minutes (08:55 CET), Dr. Cate Anstöter officially opens VWSCC 2026 welcoming our first speaker, Dr. Esther Heid, with the talk
“Predictive and Generative Deep Learning Approaches for Chemical Reactions.”
The week starts strong - don’t miss it https://winterschool.cc/program/day-1/welcome-to-vwscc26#/
#CompChem

The GROMACS workshop is about to start and will provide a certificate of participation:

https://winterschool.cc/program/day-4/gromacs-2026

Today's #GROMACS workshop was awesome (videos already available)! 🎉
Tomorrow we close the 2026 #VWSCC with a bang: #Q-Chem is hosting a workshop in two sessions - 9:00 AM CET and 10:00 PM CET - so attendees from all timezones can participate.
Don't miss it! #CompChem

https://winterschool.cc/program/day-5/q-chem-2026

The second Q-Chem Workshop is starting right now. Come and join us!

https://winterschool.cc/program/day-5/q-chem-2026

📢 Postdoctoral Fellowship Opportunity – Computational Catalysis

I’m looking to support an outstanding early-career researcher interested in computational strategies for catalyst design and mechanistic insight, in the context of the Royal Society Newton International Fellowship.

Our research combines quantum chemical calculations, mechanistic analysis, and machine learning, working closely with experimental collaborators to understand, predict, and control catalytic reactivity and selectivity. We are interested in systems ranging from organocatalysis to more complex catalytic transformations, with a strong focus on fundamental principles.

If this aligns with your interests and you are considering applying for an international fellowship, I’d be very happy to discuss potential project ideas.

📅 Internal University of Manchester deadline: late February

🔗 Fellowship info: https://lnkd.in/dV7-ZYNr

https://www.linkedin.com/posts/dr-cristina-trujillo-89a58319_newton-international-fellowships-royal-activity-7420036159990575104-jGLN?utm_source=social_share_send&utm_medium=member_desktop_web&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

CP2K v2026.1 was released!

New featuures:
• New BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT all-electron basis sets
• Active Space: long-range truncated potential for ERIs
• Support for GTH-SOC pseudopotentials in SIRIUS
• Improved access to occupied orbital eigenvalues from OT
• CNEO-DFT energies and forces
• Sternheimer BSE (initial implementation with W matrix)
• SF-TDDFT implementation
• PAO-ML migrated to the NequIP framework
• GAPW DC-DFT + EC via EXTERNAL coupling
• NEGF: new method to extract electrode Hamiltonian matrices
• Fortitude linter added to pre-commit checks
• RT-TDDFT + RT-BSE: Fourier-transform outputs
• RIXS for open-shell systems
• Interface to MiMiC for multiscale simulations
• Restricted-space excitations for TDDFPT
• Vibronic spectroscopy post-processing tools
• Extended XYZ trajectory format
• MAX_FILE_SIZE_MB keyword in the MO_CUBES section
• Moments implementation for k-point calculations

https://github.com/cp2k/cp2k/releases/tag/v2026.1

🚀 Avogadro2 v1.103.0 Released

A major update focused on performance, visualization, and workflow improvements across molecular, periodic, and materials use cases.

🌟 Highlights (TL;DR)
• Migration to OpenGL 4.0 core profile → noticeably faster rendering
• Volumetric rendering for surfaces (orbitals, electron density, spin density)
• Peptide builder added
• Keyboard shortcuts for functional groups & ligands in the template tool
• Display α / β orbitals simultaneously
• Performance optimizations for basis-set calculations
• Smarter heuristics for CIF / crystallographic files
• Updated conformer plots (RMSD & energy)
• Isotope specification support
• Improved LAMMPS and Turbomole integration

✨ New & Improved Features
• Volumetric rendering engine and improved force/dipole arrows
• OpenGL 4.0 migration (core profile)
• Hall symbols typeset via HTML
• Enhanced unit-cell filling tools with safety warnings
• JSON-RPC support restored
• Updated AutoSave behavior
• One-click export graphics toolbar button
• Support for PDB trajectories and molfile/SDF conformers
• VASP OUTCAR element parsing
• Orthographic projection and interaction refinements
• Imported spectra, vibrational CD, magnetic CD support
• Custom residue labels
• Improved crystal tools (right-handed cell conversion)
• Expanded Turbomole and LAMMPS format support

🙏 Thanks
Many thanks to the community for bug reports, testing, suggestions, and ideas—this release reflects a strong collaborative effort.

🔗 Full release notes & downloads
[https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.103.0](https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.103.0)

#Avogadro2 #ComputationalChemistry #MolecularModeling #DFT #Crystallography #OpenSource

📢 Germany – Postdoc in Molecular AI & Quantum Mechanics at Bayer

🏛 University: Bayer AG
🌍 Country: Germany

🎓 Fields:
computational chemistry, materials science, physics, computer science, cheminformatics

🔗 Apply Now: (If the link doesn’t open, tap and hold it, then choose “Open in browser.”)
https://phdfinder.com/2026/02/14/germany-postdoc-in-molecular-ai-quantum-mechanics-at-bayer/

ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules

Oak Ridge National Laboratory has released unprecedented UV–vis spectral datasets for over 10 million organic molecules, substantially enriching reference data for benchmarking electronic-structure methods and excited-state protocols beyond standard small test sets.

https://doi.ccs.ornl.gov/dataset/13423cfb-df80-541c-a3d9-a2f042fbe507

OpenAlex

All the world's research, connected and open.
Inspired by the Library of Alexandria, we catalog 474 million scholarly works, linking them to authors, institutions, funders, and more—all fully open.

https://openalex.org

ioChem-BD 4.0 is released (free plan available)

ioChem-BD is the solution to the many problems encountered in performing computational chemistry and materials science discovery research projects. The platform helps you to manage the data produced, analyse the output files and understand the results of your research, and eventually to publish your datasets. The ioChem-BD platform is made to be the daily workspace for your group research activities.

In addition to its main features, ioChem-BD has introduced new developments that incorporate improvements in computational chemistry data management and introduce tools for team members' data administration. These enhancements are part of the premium+ version, offering an advanced solution for managing and analyzing your research data more effectively.

https://www.iochem-bd.com

Fun Fact of the Day

Today is Ludwig Boltzmann birthday (born 20 Feb 1844).
Boltzmann’s constant k_B is what turns “counting microstates” into measurable thermodynamics; in practice, it’s also what makes β = 1/(k_B T) the natural knob controlling the balance between energy minimization and entropy in statistical ensembles, exactly the tradeoff you implicitly navigate when interpreting free-energy surfaces from simulation.

📢 France – PhD in Molecular Dynamics at University of Tours

🏛 University: University of Tours
🌍 Country: France

🎓 Fields:
Physics, Chemistry, Materials Science, Nanotechnology, Computational Science

🔗 Apply Now: (If the link doesn’t open, tap and hold it, then choose “Open in browser.”)
https://phdfinder.com/2026/02/17/france-phd-in-molecular-dynamics-at-university-of-tours/

QMCPACK v4.2.0

QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo (QMC) algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D, and periodic 3D solid-state systems. Real-space variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), and a number of other advanced QMC algorithms are implemented. A full set of orbital-space auxiliary-field QMC (AFQMC) methods is also implemented.

https://www.qmcpack.org

Koopmans’ Theorem

Explanation:
Within the Hartree–Fock (HF) approximation, Koopmans’ theorem states that the first ionization potential (IP) approximates the negative of the highest occupied molecular orbital energy:

IP ≈ −ε_HOMO

This holds under the frozen orbital approximation, i.e., no orbital relaxation upon electron removal.

Key Implications:

• Provides a simple connection between orbital energies and experimental ionization energies.
• Widely used for qualitative assessments of frontier orbital energetics in molecular systems.

Common Misconceptions:

• Not exact: It neglects orbital relaxation and electron correlation; corrections (e.g., via ΔSCF or correlated methods) are often necessary for quantitative accuracy.

• In DFT: There is no formal justification for Koopmans’ theorem with approximate exchange–correlation functionals, although ε_HOMO sometimes empirically correlates with experimental IPs.

"Constructive atomistic modeling
of matter - 2026"

May 8-10, 2026
Constructor University, Bremen, Germany

Conference covers a broad range of topics, including:
- Quantum simulations of small molecules and bulk systems;
-Classical molecular dynamics
Machine learning approaches for materials property prediction.

The conference aims to bring together a wide spectrum of modern computational techniques and showcase their applications in the simulation of matter. We warmly invite contribution talks from young scientists and look forward to welcoming participants to the cozy campus of Constructor University in Bremen.

Abstract submission deadline: Mar. 27, 2026

Participation is free of charge.

More information here:
https://constructive-atomistic-modeling.de/

Visual Interactive Analysis of Molecular Dynamics v0.1.39 released

VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed at the PDC Center for High Performance Computing (KTH, Stockholm). It exposes a rudementary noscript language that is used to declare operations which are performed over the frames of the trajectory. The results can then be viewed in the different windows exposed in the application.

https://github.com/scanberg/viamd