Q-Chem Newsletter: February 16, 2026

February 16th, 2026

2026 Virtual Winter School on Computational Chemistry: Recordings Available!

Q-Chem was pleased to be one of the sponsors of the 2026 Virtual Winter School on Computational Chemistry! We also hosted not one but two Q-Chem workshops, with talks and hands-on exercises led by experts from the Q-Chem board and team.

You can view the recordings and exercises from the workshop here. ⧉ Thank you to the organizers, speakers, and attendees for making the workshop a success!

Feature of the Month: Mixed-Reference SF-DFT

MR-SF-DFT Illustration

Mixed-reference spin-flip DFT ⧉ provides a valuable alternative to traditional SF approaches, resolving spin contamination issues observed in traditional TDDFT. This method is now available in Q-Chem 6.4 for energies! You can try it here. ⧉

Figure: Illustration of MR-SF-DFT (provided by Arnab Chakraborty, one of the developers who contributed the new implementation in Q-Chem 6.4).

Recent Publication Highlights

XCIS-CVS: Accurate X-Ray Spectroscopy for Open-Shell Molecules

Energy-Screened Many-Body Expansion for Protein–Ligand Interactions: Examining Convergence for Metalloenzymes through Seven-Body Interactions. ⧉ Paige E Bowling, Dustin R Broderick, and John M Herbert. Preprint. 2026.

In this recent preprint, Q-Chem developers perform large-scale fragment-based predictions of protein-ligand interactions via a new energy-based screening protocol for many-body expansion. They implement their new approach in Fragme∩t, an open-source fragmentation code which uses Q-Chem as the underlying engine.

Check out Fragme∩t's documentation here ⧉, and you can try Q-Chem here! ⧉

New DFT Functional for Strongly Correlated Systems

Reaching for Transition-Metal Chemical Accuracy by Adding Ladders to Fifth-Rung Density Functionals. ⧉ Ella R Ransford and Kevin Carter-Fenk. Preprint. 2026.

Strong correlation, often found in transition metal complexes, remains a challenging problem for DFT. In this recent preprint, Q-Chem developers Ella Ransford and Kevin Carter-Fenk replace the MP2 component (which does not handle strong correlation properly) with Coulomb-attenuated linearized hole-hole ladder coupled-cluster correlation, creating the ωB97L-V double-hybrid functional.

Their new functional handles strongly correlated systems well, modeling covalent bond dissociation properly and achieving sub-kcal/mol accuracy for the metal-organic reaction barrier heights. All calculations in the paper were run with a developer version of Q-Chem. You can find out more about becoming a developer here!

Studying Isomers and Spectroscopic Signatures of Z-Alanine

Exploring the Isomer Landscape, Fragment Additivity, and Vibrational Signatures of the Z-Alanine Protected Amino Acid Derivative. ⧉ Ryan J. Spencer and Ryan P. Steele. JPC A. 2026.

Z-alanine molecule

In this recent publication, authors determine over sixty available isomers of Z-Ala (a protected amino acid derivative) and study their spectroscopic signatures, providing key insights into protein and peptide structure.

They use Q-Chem for all of their ab initio simulations, leveraging our broad suite of methods including 144 DFT functionals, CCSD, and perturbation theory approaches (RI-MP2, MOS-MP2, and MP2.5).

Try these methods yourself in Q-Chem today! ⧉

Transition State Models for Better Energy Storage

Transition State Model for the Manganese-Based Chemical Hydrogen Battery. ⧉ Krishnapriya Anattil Unnikrishnan and Rositha Kuniyil. ACS Catalysis. 2026.

In this recent paper, researchers use transition state models to study carbon-neutral storage and release of hydrogen for green energy applications. Alongside features from several other packages, they use Q-Chem's second-generation EDA to explore of the interaction energies of transition states.

Additional Publication Highlights

For the most up-to-date paper highlights, follow us on LinkedIn ⧉ , X ⧉ , or BlueSky ⧉ ! Want to see your recent paper or preprint featured on our social media posts or in our newsletter? Submit suggestions using our new form here! ⧉