Q-Chem

Q-Chem 6.4 is here! Upgrade for new spectroscopy features (such as CVS-XCIS our new-and-improved ΔSCF driver), iterative CC-in-DFT embedding, faster CC calculations, MR-SF-DFT, stochastic RI-CC2, NEO methods, and more: q-chem.com/explore/qc64/

Join us on 3/26 for our a Q-Chem webinar from Anthuan Pérez (Universität des Saarlandes)! He will be discussing his recent work with projection-based CC-in-DFT methods in Q-Chem, which he uses to model static polarizabilities of solvated organic molecules. zoom.us/webinar/regist…

Join us on 3/26 for our a Q-Chem webinar from Anthuan Pérez (KU Leuven)! He will be discussing his recent work with projection-based CC-in-DFT methods in Q-Chem, which he uses to model static polarizabilities of solvated organic molecules. Register here: zoom.us/webinar/regist…

Check out this recent preprint from researchers at Syracuse University, who use computational methods to study allosteric signaling and identify key residues to the process. They use Q-Chem's ωB97MV for the QM part. doi.org/10.64898/2026.… Try Q-Chem: q-chem.com/try/

In this new paper, authors report high-resolution resonant Auger spectra of pyrrole. They use Q-Chem with other packages to compute X-ray absorption spectra to help better understand experimental spectra. doi.org/10.1039/D5SC09… More about XAS in Q-Chem: q-chem.com/explore/spectr…

Check out the latest paper from Q-Chem developers at KU Leuven, in which they present a new method for computing partial Auger decay widths faster and more robustly! doi.org/10.1021/acs.jp… Follow us to stay up-to-date on new features and papers from Q-Chem developers!

Check out this recent preprint from experimental and theoretical chemists at USC, in which they systematically study regioisometric and substituent effects on stilbene RNA dyes used to study RNA in live cells. doi.org/10.26434/chemr… Try Q-Chem today: q-chem.com/try/

In this paper, authors study two approaches for quantifying electron transfer in hydrogen bonding and other intermolecular interactions to explain why they yield different results and how they can be reconciled. doi.org/10.1021/acs.jc… Try Q-Chem: q-chem.com/try/

Congratulations to researchers at CSU Fullerton on their recent paper! They develop descriptors for photoacidity and photobasicity; they use several Q-Chem capabilities (including DFT and libwfa) in their work. doi.org/10.1021/acs.jp… Try Q-Chem today: q-chem.com/try/

Check out this recent preprint! Authors present benchmarks of several SF-TDDFT variants and assess the efficacy of each for modeling strongly correlated systems. They use Q-Chem's SF and SA-SF. doi.org/10.26434/chemr… #compchem #DFT Try Q-Chem: q-chem.com/try/

In this recent paper, authors introduce a new geometrical descriptor for covalency. They use Q-Chem's EDA, a well-established descriptor for covalency, as a point of comparison for their new metric. doi.org/10.1039/D5DT02… Try EDA in Q-Chem: q-chem.com/try/

In this recent work, authors study the interplay of several factors in the stability of cyclacenes, using Q-Chem's TAO-DFT to accurately capture the strong correlation. doi.org/10.1002/jcc.70… Try TAO-DFT in Q-Chem 6.4: q-chem.com/try/

In this recent preprint, Q-Chem developers use Q-Chem as the back-end driver for open-source code Fragme∩t to do large-scale fragment-based predictions of protein-ligand interactions! Read more here: chemrxiv.org/doi/full/10.26… Try Q-Chem: q-chem.com/try/

In this new paper, authors determine over sixty isomers of Z-Ala and study their spectroscopic signatures. They use Q-Chem for ab initio simulations with 144 DFT functionals, CCSD, and PT (RI-MP2, MOS-MP2, and MP2.5). doi.org/10.1021/acs.jp… Try Q-Chem: q-chem.com/try/

In this recent paper, researchers study carbon-neutral storage and release of H2, using Q-Chem's second-generation EDA for an in-depth exploration of the interaction energies of transition states. doi.org/10.1021/acscat… Try ALMO-EDA in Q-Chem: q-chem.com/try/

The videos from the Q-Chem workshops last week at the Virtual Winter School on #CompChem are posted! If you missed us, you can watch the talks and work through the exercises here: winterschool.cc/program/day-5/…

In this new preprint, Q-Chem developers introduce a new ωB97L-V double-hybrid functional which handles strong correlation well, modeling covalent bond dissociation properly and achieving sub-kcal/mol accuracy for the metal-organic reaction barrier heights. doi.org/10.26434/chemr…

Don't forget, Q-Chem has two VWSCC workshops happening over the next 24 hours: One at 9am CET, and another at 10pm CET! Join whichever fits your timezone best. Register here: winterschool.cc

2026 Nick Besley and Michael Wormit Award nominations are due this week! If you know someone who develops in Q-Chem or works with computational spectroscopy methods, please consider nominating them. Wormit Award: q-chem.com/about/wormit/ Besley Award: q-chem.com/about/besley/

Did you miss Avik Ojha's webinar last week? If so, don't worry! The recording is now available for viewing on our YouTube channel. Learn about his latest work with X-ray spectroscopy methods in Q-Chem: youtu.be/PN-LyN2q3Vc

Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc