Q-Chem 6.3 is here! Upgrade to enjoy improved performance and usability, and take advantage of new tools for studying chemistry and spectroscopy. Read about new features: Interested in trying it out yourself? Request a free trial:

Congratulations to Q-Chem developer and board member Prof. John Herbert on receiving the 2024-2025 Diversity Enhancement Faculty Award! You can read the official press release here:

Join millions who have switched to Grok.

In this paper, authors use Q-Chem's geometry optimizer and DFT alongside group theory to study symmetry breaking in octahedral silsesquioxane and germanium analogues, which are used in nanohybrid functional materials. Try Q-Chem:

In this recent paper, authors use Q-Chem's DFT and wavefunction analysis tools to study excitonic coupling in chromophore aggregates. They present a new model for estimating the sign and magnitude of exciton coupling. Try Q-Chem:

Don't miss tomorrow's webinar from Mathew Chow! He will discuss NEO-DFT and real-time NEO-TDDFT methods, along with NEO quantum mechanical/molecular mechanical approaches. Register:

In this recent paper, researchers at Haverford College use MD alongside Q-Chem's DFT to help explain why the Raman peak for alkynes solvated in triethylamine is so unusually broad. Read the paper here: Try Q-Chem for free:

Join us next week for the 2025 Wormit Award Webinar, to be presented by awardee Mathew Chow! He will discuss NEO-DFT and real-time NEO-TDDFT methods, along with NEO quantum mechanical/molecular mechanical approaches. Register here:

As the academic year starts back up again, don't forget about Q-Chem teaching and learning resources! We provide a variety of free resources on our website, including labs, webinars, and course materials from previous Q-chem workshops. Check it out here:

Researchers at UCLA synthesized a series of gold carbene-metal-amide complexes, using experiment and theory to explore the photophysics and dynamics of tautomerization. They used Q-Chem's DFT and TDDFT features. Try Q-Chem:

WebMO 25 is now available! It has a variety of new, exciting features that make its web-based interface to computational chemistry packages even better—and best of all, it now includes support for our latest release, Q-Chem 6.3! Try it out today:

In this recent work, researchers compare MM and QM/MM approaches to conformational sampling for the calculation of redox properties. They use Q-Chem for the QM/MM single-point energy calculations.

Researchers use a #neuralnetwork to study how the chemical hardness of neurochemicals relates to their affinities for neuroreceptors, specifically focusing on neurotransmitters and antidepressants. They use Q-Chem for their #DFT calculations.

Join us on July 31 at 11AM for our Nick Besley Award Webinar! The webinar will be presented by award winner Prof. Justin Talbot; he will be discussing his recent work on developing methods for studying excited state potential energy surfaces. Register:

Q-Chem was honored to be one of the sponsors of the 2025 MERCURY Conference at UPitt last week! We were excited to hear the multitude of ways that many of these students and professors are using Q-Chem in their ongoing research work. Thanks to those who stopped by!

RT @XiaoLiu161147: Truly honored and humbled that our work has been selected as a 2025 HOT @PCCP article and made free to access! Very grat….

“This workflow provides crucial insights into when Kohn-Sham DFT and even gold-standard CCSD(T) may be unreliable, particularly in the presence of strong static correlation.”. Read the paper: Try Q-Chem for free: (4/4).

“We propose our orbital stability analysis-based 3-tier classification workflow as a best-practice protocol for DFT calculations in chemical kinetics.” (3/4).

"By analyzing spin-symmetry breaking at both the SCF and κ-OOMP2 levels, we classified reactions based on the nature and extent of electron correlation, traced key sources of error, and addressed them to the degree possible." (2/4).

Congrats to Q-Chem developers and collaborators on their PCCP Hot Paper!. From author Xiao Liu: "In this work, we present a thorough investigation into the unexpectedly large RMSDs for the ωB97X-D3 functional previously reported on the RDB7 dataset (~12,000 reactions). " (🧵1/4)

This week, we featured papers that used various Q-Chem features, including TD-DFT with SOC, X-ray spectroscopy, CAP-EOM-EA-CCSD, and efficient gradients for localized diabatic state energies and couplings. Want to try these yourself? Request a free trial:

Authors investigate electron scattering in nitrous oxide, using Q-Chem's CAP-EOM-EA-CCSD and ezFCF to explain features of the experimentally-observed experimental two-dimensional electron energy loss (EELS) spectra.